Molecule SMILES: CCC1(CN1C=O)C=O
Rotational constants A, B, C (GHz): 2.68908, 1.17061, 0.94582
Dipole moment mu (Debye): 1.0264
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1260.2741
Zero-point vibrational energy (Hartree): 0.144827
Internal energy at 0 K (Hartree): -439.091386
Internal energy at 298.15 K (Hartree): -439.081837
Enthalpy at 298.15 K (Hartree): -439.080893
Free energy at 298.15 K (Hartree): -439.126101
Heat capacity at 298.15 K (cal/mol K): 33.743
Atomization energy at 0 K (kcal/mol): -1754.062102502
Atomization energy at 298.15 K (kcal/mol): -1764.0677335071
Atomization enthalpy at 298.15 K (kcal/mol): -1774.1436455201
Atomization free energy at 298.15 K (kcal/mol): -1632.712529555