Molecule SMILES: CC12CC(CO)(C1)O2
Rotational constants A, B, C (GHz): 4.77014, 1.42082, 1.34734
Dipole moment mu (Debye): 2.3296
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 983.3928
Zero-point vibrational energy (Hartree): 0.152453
Internal energy at 0 K (Hartree): -384.879977
Internal energy at 298.15 K (Hartree): -384.871993
Enthalpy at 298.15 K (Hartree): -384.871049
Free energy at 298.15 K (Hartree): -384.912024
Heat capacity at 298.15 K (cal/mol K): 30.572
Atomization energy at 0 K (kcal/mol): -1673.8532746131
Atomization energy at 298.15 K (kcal/mol): -1684.840957203
Atomization enthalpy at 298.15 K (kcal/mol): -1694.917496725
Atomization free energy at 298.15 K (kcal/mol): -1553.579252092