Molecule SMILES: CC12CC(C1)OC(=O)C2
Rotational constants A, B, C (GHz): 2.95322, 1.52699, 1.20988
Dipole moment mu (Debye): 4.5316
Isotropic polarizability alpha (Bohr^3): 74.91
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1066.3821
Zero-point vibrational energy (Hartree): 0.160195
Internal energy at 0 K (Hartree): -423.066792
Internal energy at 298.15 K (Hartree): -423.059123
Enthalpy at 298.15 K (Hartree): -423.058179
Free energy at 298.15 K (Hartree): -423.098632
Heat capacity at 298.15 K (cal/mol K): 30.852
Atomization energy at 0 K (kcal/mol): -1887.2333175001
Atomization energy at 298.15 K (kcal/mol): -1899.3078456781
Atomization enthalpy at 298.15 K (kcal/mol): -1909.976753696
Atomization free energy at 298.15 K (kcal/mol): -1757.7022822111