Molecule SMILES: CC1(OC1C1CO1)C=O
Rotational constants A, B, C (GHz): 4.26066, 0.99181, 0.91057
Dipole moment mu (Debye): 3.1745
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1278.7485
Zero-point vibrational energy (Hartree): 0.132649
Internal energy at 0 K (Hartree): -458.926752
Internal energy at 298.15 K (Hartree): -458.917742
Enthalpy at 298.15 K (Hartree): -458.916798
Free energy at 298.15 K (Hartree): -458.960956
Heat capacity at 298.15 K (cal/mol K): 32.092
Atomization energy at 0 K (kcal/mol): -1663.0237242911
Atomization energy at 298.15 K (kcal/mol): -1672.479029903
Atomization enthalpy at 298.15 K (kcal/mol): -1681.961945911
Atomization free energy at 298.15 K (kcal/mol): -1548.0910583781