Molecule SMILES: CC1C2CCOC(=O)C12
Rotational constants A, B, C (GHz): 2.0992, 1.87264, 1.31331
Dipole moment mu (Debye): 4.4426
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1043.2614
Zero-point vibrational energy (Hartree): 0.160961
Internal energy at 0 K (Hartree): -423.060067
Internal energy at 298.15 K (Hartree): -423.052034
Enthalpy at 298.15 K (Hartree): -423.05109
Free energy at 298.15 K (Hartree): -423.092692
Heat capacity at 298.15 K (cal/mol K): 30.979
Atomization energy at 0 K (kcal/mol): -1883.0133194751
Atomization energy at 298.15 K (kcal/mol): -1894.8594343771
Atomization enthalpy at 298.15 K (kcal/mol): -1905.528342395
Atomization free energy at 298.15 K (kcal/mol): -1753.9748787511