Molecule SMILES: NC(=O)C12CC1C(O)C2
Rotational constants A, B, C (GHz): 3.82133, 1.10672, 0.95157
Dipole moment mu (Debye): 4.3195
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1228.4099
Zero-point vibrational energy (Hartree): 0.147563
Internal energy at 0 K (Hartree): -439.089906
Internal energy at 298.15 K (Hartree): -439.08111
Enthalpy at 298.15 K (Hartree): -439.080165
Free energy at 298.15 K (Hartree): -439.123424
Heat capacity at 298.15 K (cal/mol K): 33.413
Atomization energy at 0 K (kcal/mol): -1753.133389182
Atomization energy at 298.15 K (kcal/mol): -1763.611534464
Atomization enthalpy at 298.15 K (kcal/mol): -1773.686818968
Atomization free energy at 298.15 K (kcal/mol): -1631.032687962