Molecule SMILES: CN(C=O)C1CC1CO
Rotational constants A, B, C (GHz): 2.51118, 1.11179, 0.90837
Dipole moment mu (Debye): 3.8676
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1338.468
Zero-point vibrational energy (Hartree): 0.170139
Internal energy at 0 K (Hartree): -440.285471
Internal energy at 298.15 K (Hartree): -440.275675
Enthalpy at 298.15 K (Hartree): -440.274731
Free energy at 298.15 K (Hartree): -440.32034
Heat capacity at 298.15 K (cal/mol K): 35.457
Atomization energy at 0 K (kcal/mol): -1875.509566853
Atomization energy at 298.15 K (kcal/mol): -1887.137308623
Atomization enthalpy at 298.15 K (kcal/mol): -1898.399212646
Atomization free energy at 298.15 K (kcal/mol): -1740.88566852