Molecule SMILES: C[NH2+]C1CC1CC([O-])=O
Rotational constants A, B, C (GHz): 2.69627, 1.1562, 0.94209
Dipole moment mu (Debye): 6.4179
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2738
Electronic spatial extent r2 (Bohr^2): 1301.5478
Zero-point vibrational energy (Hartree): 0.171524
Internal energy at 0 K (Hartree): -440.301576
Internal energy at 298.15 K (Hartree): -440.292442
Enthalpy at 298.15 K (Hartree): -440.291498
Free energy at 298.15 K (Hartree): -440.335788
Heat capacity at 298.15 K (cal/mol K): 33.794
Atomization energy at 0 K (kcal/mol): -1885.6155992981
Atomization energy at 298.15 K (kcal/mol): -1897.6587520261
Atomization enthalpy at 298.15 K (kcal/mol): -1908.920656049
Atomization free energy at 298.15 K (kcal/mol): -1750.5794275521