Molecule SMILES: CC12CC(CO)(CC1)O2
Rotational constants A, B, C (GHz): 3.23756, 1.23779, 1.14263
Dipole moment mu (Debye): 2.2776
Isotropic polarizability alpha (Bohr^3): 78
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1181.0563
Zero-point vibrational energy (Hartree): 0.182647
Internal energy at 0 K (Hartree): -424.218664
Internal energy at 298.15 K (Hartree): -424.209991
Enthalpy at 298.15 K (Hartree): -424.209047
Free energy at 298.15 K (Hartree): -424.251571
Heat capacity at 298.15 K (cal/mol K): 34.314
Atomization energy at 0 K (kcal/mol): -1982.1917444341
Atomization energy at 298.15 K (kcal/mol): -1995.4133590641
Atomization enthalpy at 298.15 K (kcal/mol): -2007.268259092
Atomization free energy at 298.15 K (kcal/mol): -1839.9592994761