Molecule SMILES: O=CC1C2CN1CCO2
Rotational constants A, B, C (GHz): 3.56527, 1.29173, 1.16278
Dipole moment mu (Debye): 2.8747
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1087.4201
Zero-point vibrational energy (Hartree): 0.148415
Internal energy at 0 K (Hartree): -439.043323
Internal energy at 298.15 K (Hartree): -439.03559
Enthalpy at 298.15 K (Hartree): -439.034645
Free energy at 298.15 K (Hartree): -439.076901
Heat capacity at 298.15 K (cal/mol K): 29.097
Atomization energy at 0 K (kcal/mol): -1723.902137435
Atomization energy at 298.15 K (kcal/mol): -1735.0473247841
Atomization enthalpy at 298.15 K (kcal/mol): -1745.122609288
Atomization free energy at 298.15 K (kcal/mol): -1601.8390867551