Molecule SMILES: C1C(C(=O)N1)(CO)CO
Rotational constants A, B, C (GHz): 2.12401, 1.47851, 1.35024
Dipole moment mu (Debye): 4.9233
Isotropic polarizability alpha (Bohr^3): 68.22
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2684
Electronic spatial extent r2 (Bohr^2): 1069.442
Zero-point vibrational energy (Hartree): 0.148061
Internal energy at 0 K (Hartree): -476.232286
Internal energy at 298.15 K (Hartree): -476.223391
Enthalpy at 298.15 K (Hartree): -476.222447
Free energy at 298.15 K (Hartree): -476.265786
Heat capacity at 298.15 K (cal/mol K): 33.048
Atomization energy at 0 K (kcal/mol): -1705.8022678391
Atomization energy at 298.15 K (kcal/mol): -1716.217662221
Atomization enthalpy at 298.15 K (kcal/mol): -1726.293574234
Atomization free energy at 298.15 K (kcal/mol): -1583.434247785