Molecule SMILES: CC12OC1CC2(O)C=O
Rotational constants A, B, C (GHz): 2.31224, 1.56436, 1.41689
Dipole moment mu (Debye): 1.4438
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0378
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1013.6089
Zero-point vibrational energy (Hartree): 0.13272
Internal energy at 0 K (Hartree): -458.936992
Internal energy at 298.15 K (Hartree): -458.92821
Enthalpy at 298.15 K (Hartree): -458.927265
Free energy at 298.15 K (Hartree): -458.970373
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -1669.4494164511
Atomization energy at 298.15 K (kcal/mol): -1679.0477941151
Atomization enthalpy at 298.15 K (kcal/mol): -1688.530082614
Atomization free energy at 298.15 K (kcal/mol): -1554.0003106311