Molecule SMILES: O=CC1CC2NC2C1
Rotational constants A, B, C (GHz): 4.15627, 1.52242, 1.46127
Dipole moment mu (Debye): 4.3944
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 913.3386
Zero-point vibrational energy (Hartree): 0.143707
Internal energy at 0 K (Hartree): -363.858991
Internal energy at 298.15 K (Hartree): -363.85185
Enthalpy at 298.15 K (Hartree): -363.850906
Free energy at 298.15 K (Hartree): -363.890902
Heat capacity at 298.15 K (cal/mol K): 26.846
Atomization energy at 0 K (kcal/mol): -1648.7560521581
Atomization energy at 298.15 K (kcal/mol): -1659.384172091
Atomization enthalpy at 298.15 K (kcal/mol): -1668.867715608
Atomization free energy at 298.15 K (kcal/mol): -1535.0300860521