Molecule SMILES: [O-]C(=O)C12CCC1[NH2+]C2
Rotational constants A, B, C (GHz): 2.66904, 1.57674, 1.20831
Dipole moment mu (Debye): 4.8536
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1052.0293
Zero-point vibrational energy (Hartree): 0.149329
Internal energy at 0 K (Hartree): -439.080026
Internal energy at 298.15 K (Hartree): -439.072192
Enthalpy at 298.15 K (Hartree): -439.071248
Free energy at 298.15 K (Hartree): -439.112592
Heat capacity at 298.15 K (cal/mol K): 30.197
Atomization energy at 0 K (kcal/mol): -1746.933600262
Atomization energy at 298.15 K (kcal/mol): -1758.015409202
Atomization enthalpy at 298.15 K (kcal/mol): -1768.091321215
Atomization free energy at 298.15 K (kcal/mol): -1624.235510474