Molecule SMILES: CC12CC(OCO1)C2=O
Rotational constants A, B, C (GHz): 2.33887, 1.90213, 1.45723
Dipole moment mu (Debye): 3.1962
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 956.8842
Zero-point vibrational energy (Hartree): 0.135527
Internal energy at 0 K (Hartree): -458.948189
Internal energy at 298.15 K (Hartree): -458.940353
Enthalpy at 298.15 K (Hartree): -458.939409
Free energy at 298.15 K (Hartree): -458.980255
Heat capacity at 298.15 K (cal/mol K): 30.066
Atomization energy at 0 K (kcal/mol): -1676.4756347241
Atomization energy at 298.15 K (kcal/mol): -1686.667635902
Atomization enthalpy at 298.15 K (kcal/mol): -1696.1505519101
Atomization free energy at 298.15 K (kcal/mol): -1560.201354569