Molecule SMILES: C[NH2+]C1(CCC1)C([O-])=O
Rotational constants A, B, C (GHz): 1.98525, 1.67894, 1.1991
Dipole moment mu (Debye): 4.8059
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1132.4927
Zero-point vibrational energy (Hartree): 0.17136
Internal energy at 0 K (Hartree): -440.305454
Internal energy at 298.15 K (Hartree): -440.296389
Enthalpy at 298.15 K (Hartree): -440.295445
Free energy at 298.15 K (Hartree): -440.33924
Heat capacity at 298.15 K (cal/mol K): 34.068
Atomization energy at 0 K (kcal/mol): -1888.0490792001
Atomization energy at 298.15 K (kcal/mol): -1900.1355300491
Atomization enthalpy at 298.15 K (kcal/mol): -1911.397434072
Atomization free energy at 298.15 K (kcal/mol): -1752.7455886201