Molecule SMILES: OC1C2C(O)C1C21CO1
Rotational constants A, B, C (GHz): 3.40147, 1.3593, 1.11319
Dipole moment mu (Debye): 3.8868
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1079.756
Zero-point vibrational energy (Hartree): 0.135716
Internal energy at 0 K (Hartree): -458.871463
Internal energy at 298.15 K (Hartree): -458.863924
Enthalpy at 298.15 K (Hartree): -458.86298
Free energy at 298.15 K (Hartree): -458.903023
Heat capacity at 298.15 K (cal/mol K): 30.508
Atomization energy at 0 K (kcal/mol): -1628.3293791901
Atomization energy at 298.15 K (kcal/mol): -1638.707750541
Atomization enthalpy at 298.15 K (kcal/mol): -1648.190666549
Atomization free energy at 298.15 K (kcal/mol): -1511.737579481