Molecule SMILES: CC1(O)C(O)C1NC=O
Rotational constants A, B, C (GHz): 2.32328, 1.1533, 0.9669
Dipole moment mu (Debye): 4.7435
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1279.4049
Zero-point vibrational energy (Hartree): 0.144815
Internal energy at 0 K (Hartree): -476.218499
Internal energy at 298.15 K (Hartree): -476.208534
Enthalpy at 298.15 K (Hartree): -476.20759
Free energy at 298.15 K (Hartree): -476.253806
Heat capacity at 298.15 K (cal/mol K): 36.058
Atomization energy at 0 K (kcal/mol): -1697.1508012561
Atomization energy at 298.15 K (kcal/mol): -1706.894761008
Atomization enthalpy at 298.15 K (kcal/mol): -1716.970673021
Atomization free energy at 298.15 K (kcal/mol): -1575.916689965