Molecule SMILES: C[NH2+]C1CC(C1)C([O-])=O
Rotational constants A, B, C (GHz): 3.88084, 0.89244, 0.84617
Dipole moment mu (Debye): 16.9223
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.1481
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.1248
Electronic spatial extent r2 (Bohr^2): 1424.8809
Zero-point vibrational energy (Hartree): 0.171614
Internal energy at 0 K (Hartree): -440.225672
Internal energy at 298.15 K (Hartree): -440.216341
Enthalpy at 298.15 K (Hartree): -440.215397
Free energy at 298.15 K (Hartree): -440.260789
Heat capacity at 298.15 K (cal/mol K): 33.827
Atomization energy at 0 K (kcal/mol): -1837.985156162
Atomization energy at 298.15 K (kcal/mol): -1849.9046896171
Atomization enthalpy at 298.15 K (kcal/mol): -1861.16659364
Atomization free energy at 298.15 K (kcal/mol): -1703.5168800611