Molecule SMILES: CC1(NC=O)C(O)C1O
Rotational constants A, B, C (GHz): 2.81423, 1.17325, 1.06318
Dipole moment mu (Debye): 1.5445
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1188.3196
Zero-point vibrational energy (Hartree): 0.145125
Internal energy at 0 K (Hartree): -476.220729
Internal energy at 298.15 K (Hartree): -476.210807
Enthalpy at 298.15 K (Hartree): -476.209862
Free energy at 298.15 K (Hartree): -476.255586
Heat capacity at 298.15 K (cal/mol K): 35.842
Atomization energy at 0 K (kcal/mol): -1698.5501463261
Atomization energy at 298.15 K (kcal/mol): -1708.321088965
Atomization enthalpy at 298.15 K (kcal/mol): -1718.396373469
Atomization free energy at 298.15 K (kcal/mol): -1577.033655985