Molecule SMILES: OC12CC1CC(=O)C2=O
Rotational constants A, B, C (GHz): 2.59661, 1.73512, 1.18382
Dipole moment mu (Debye): 3.4282
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0916
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 1002.5529
Zero-point vibrational energy (Hartree): 0.111383
Internal energy at 0 K (Hartree): -457.782211
Internal energy at 298.15 K (Hartree): -457.774337
Enthalpy at 298.15 K (Hartree): -457.773393
Free energy at 298.15 K (Hartree): -457.814665
Heat capacity at 298.15 K (cal/mol K): 29.75
Atomization energy at 0 K (kcal/mol): -1572.6655658361
Atomization energy at 298.15 K (kcal/mol): -1581.0566161841
Atomization enthalpy at 298.15 K (kcal/mol): -1589.3535401821
Atomization free energy at 298.15 K (kcal/mol): -1470.0057209451