Molecule SMILES: CC1=CC(=O)C2CC12O
Rotational constants A, B, C (GHz): 2.60038, 1.56166, 1.13069
Dipole moment mu (Debye): 4.6777
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1866
Electronic spatial extent r2 (Bohr^2): 1087.188
Zero-point vibrational energy (Hartree): 0.134989
Internal energy at 0 K (Hartree): -421.847088
Internal energy at 298.15 K (Hartree): -421.838782
Enthalpy at 298.15 K (Hartree): -421.837837
Free energy at 298.15 K (Hartree): -421.879595
Heat capacity at 298.15 K (cal/mol K): 31.908
Atomization energy at 0 K (kcal/mol): -1749.7097000781
Atomization energy at 298.15 K (kcal/mol): -1759.607399535
Atomization enthalpy at 298.15 K (kcal/mol): -1769.089688034
Atomization free energy at 298.15 K (kcal/mol): -1633.968175064