Molecule SMILES: CC1C2CC1OC(=O)C2
Rotational constants A, B, C (GHz): 3.46742, 1.29467, 1.21576
Dipole moment mu (Debye): 4.5403
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2701
Electronic spatial extent r2 (Bohr^2): 1099.765
Zero-point vibrational energy (Hartree): 0.160782
Internal energy at 0 K (Hartree): -423.061997
Internal energy at 298.15 K (Hartree): -423.054357
Enthalpy at 298.15 K (Hartree): -423.053413
Free energy at 298.15 K (Hartree): -423.093942
Heat capacity at 298.15 K (cal/mol K): 30.371
Atomization energy at 0 K (kcal/mol): -1884.2244118451
Atomization energy at 298.15 K (kcal/mol): -1896.317137784
Atomization enthalpy at 298.15 K (kcal/mol): -1906.986045802
Atomization free energy at 298.15 K (kcal/mol): -1754.7592650011