Molecule SMILES: NC(=O)C1CC1(O)C=O
Rotational constants A, B, C (GHz): 3.02071, 1.16283, 0.99113
Dipole moment mu (Debye): 3.7023
Isotropic polarizability alpha (Bohr^3): 67.94
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1191.617
Zero-point vibrational energy (Hartree): 0.122159
Internal energy at 0 K (Hartree): -475.058075
Internal energy at 298.15 K (Hartree): -475.049048
Enthalpy at 298.15 K (Hartree): -475.048104
Free energy at 298.15 K (Hartree): -475.091957
Heat capacity at 298.15 K (cal/mol K): 33.09
Atomization energy at 0 K (kcal/mol): -1596.825917354
Atomization energy at 298.15 K (kcal/mol): -1605.38137506
Atomization enthalpy at 298.15 K (kcal/mol): -1614.271295063
Atomization free energy at 298.15 K (kcal/mol): -1488.06856751