Molecule SMILES: CC12CC1COC(=O)C2
Rotational constants A, B, C (GHz): 2.78154, 1.48029, 1.15546
Dipole moment mu (Debye): 4.4646
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1106.4809
Zero-point vibrational energy (Hartree): 0.160015
Internal energy at 0 K (Hartree): -423.065032
Internal energy at 298.15 K (Hartree): -423.056899
Enthalpy at 298.15 K (Hartree): -423.055955
Free energy at 298.15 K (Hartree): -423.097536
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1886.12890166
Atomization energy at 298.15 K (kcal/mol): -1897.9122656621
Atomization enthalpy at 298.15 K (kcal/mol): -1908.58117368
Atomization free energy at 298.15 K (kcal/mol): -1757.014532347