Molecule SMILES: c1coc(=O)c(n1)CO
Rotational constants A, B, C (GHz): 2.7969, 1.5027, 0.98342
Dipole moment mu (Debye): 1.2401
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1110.1941
Zero-point vibrational energy (Hartree): 0.100698
Internal energy at 0 K (Hartree): -473.85454
Internal energy at 298.15 K (Hartree): -473.846714
Enthalpy at 298.15 K (Hartree): -473.84577
Free energy at 298.15 K (Hartree): -473.887388
Heat capacity at 298.15 K (cal/mol K): 28.294
Atomization energy at 0 K (kcal/mol): -1469.448492953
Atomization energy at 298.15 K (kcal/mol): -1476.98048348
Atomization enthalpy at 298.15 K (kcal/mol): -1484.684411473
Atomization free energy at 298.15 K (kcal/mol): -1373.413260575