Molecule SMILES: CN(C=O)C1CC1C=O
Rotational constants A, B, C (GHz): 2.86148, 1.01092, 0.88655
Dipole moment mu (Debye): 3.3779
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1337.3509
Zero-point vibrational energy (Hartree): 0.145919
Internal energy at 0 K (Hartree): -439.100574
Internal energy at 298.15 K (Hartree): -439.09119
Enthalpy at 298.15 K (Hartree): -439.090246
Free energy at 298.15 K (Hartree): -439.135444
Heat capacity at 298.15 K (cal/mol K): 33.126
Atomization energy at 0 K (kcal/mol): -1759.827655194
Atomization energy at 298.15 K (kcal/mol): -1769.936825184
Atomization enthalpy at 298.15 K (kcal/mol): -1780.012737197
Atomization free energy at 298.15 K (kcal/mol): -1638.575346142