Molecule SMILES: OC12CC1(OCC2)C=O
Rotational constants A, B, C (GHz): 2.72915, 1.66427, 1.27547
Dipole moment mu (Debye): 2.5507
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.1985
Electronic spatial extent r2 (Bohr^2): 1001.1623
Zero-point vibrational energy (Hartree): 0.135188
Internal energy at 0 K (Hartree): -458.959549
Internal energy at 298.15 K (Hartree): -458.951693
Enthalpy at 298.15 K (Hartree): -458.950749
Free energy at 298.15 K (Hartree): -458.991524
Heat capacity at 298.15 K (cal/mol K): 30.743
Atomization energy at 0 K (kcal/mol): -1683.6041369641
Atomization energy at 298.15 K (kcal/mol): -1693.783587962
Atomization enthalpy at 298.15 K (kcal/mol): -1703.26650397
Atomization free energy at 298.15 K (kcal/mol): -1567.2727534901