Molecule SMILES: CC1C2CCC(=O)OC12
Rotational constants A, B, C (GHz): 2.77661, 1.42298, 1.20799
Dipole moment mu (Debye): 4.2758
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1100.8393
Zero-point vibrational energy (Hartree): 0.160501
Internal energy at 0 K (Hartree): -423.05926
Internal energy at 298.15 K (Hartree): -423.051163
Enthalpy at 298.15 K (Hartree): -423.050219
Free energy at 298.15 K (Hartree): -423.092072
Heat capacity at 298.15 K (cal/mol K): 31.101
Atomization energy at 0 K (kcal/mol): -1882.5069197121
Atomization energy at 298.15 K (kcal/mol): -1894.3128740381
Atomization enthalpy at 298.15 K (kcal/mol): -1904.9817820561
Atomization free energy at 298.15 K (kcal/mol): -1753.585823171