Molecule SMILES: C1C(N1)(CO)CO
Rotational constants A, B, C (GHz): 3.1875, 2.6544, 1.82658
Dipole moment mu (Debye): 2.0775
Isotropic polarizability alpha (Bohr^3): 56.38
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 737.124
Zero-point vibrational energy (Hartree): 0.137467
Internal energy at 0 K (Hartree): -362.875945
Internal energy at 298.15 K (Hartree): -362.868549
Enthalpy at 298.15 K (Hartree): -362.867605
Free energy at 298.15 K (Hartree): -362.907376
Heat capacity at 298.15 K (cal/mol K): 27.24
Atomization energy at 0 K (kcal/mol): -1426.567037929
Atomization energy at 298.15 K (kcal/mol): -1436.145335305
Atomization enthalpy at 298.15 K (kcal/mol): -1445.036510326
Atomization free energy at 298.15 K (kcal/mol): -1321.4109622361