Molecule SMILES: NC(=O)CC1C2CC1O2
Rotational constants A, B, C (GHz): 4.30651, 0.95694, 0.90312
Dipole moment mu (Debye): 4.6812
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1311.2535
Zero-point vibrational energy (Hartree): 0.147119
Internal energy at 0 K (Hartree): -439.043559
Internal energy at 298.15 K (Hartree): -439.034884
Enthalpy at 298.15 K (Hartree): -439.03394
Free energy at 298.15 K (Hartree): -439.078687
Heat capacity at 298.15 K (cal/mol K): 31.779
Atomization energy at 0 K (kcal/mol): -1724.0502295591
Atomization energy at 298.15 K (kcal/mol): -1734.60430343
Atomization enthalpy at 298.15 K (kcal/mol): -1744.680215443
Atomization free energy at 298.15 K (kcal/mol): -1602.9598178291