Molecule SMILES: CC12CC(OC1=O)C=C2
Rotational constants A, B, C (GHz): 2.45497, 2.03717, 1.53734
Dipole moment mu (Debye): 4.1487
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 916.8343
Zero-point vibrational energy (Hartree): 0.137403
Internal energy at 0 K (Hartree): -421.868876
Internal energy at 298.15 K (Hartree): -421.86174
Enthalpy at 298.15 K (Hartree): -421.860796
Free energy at 298.15 K (Hartree): -421.900074
Heat capacity at 298.15 K (cal/mol K): 28.775
Atomization energy at 0 K (kcal/mol): -1763.3818661701
Atomization energy at 298.15 K (kcal/mol): -1774.013751157
Atomization enthalpy at 298.15 K (kcal/mol): -1783.4966671651
Atomization free energy at 298.15 K (kcal/mol): -1646.818931875