Molecule SMILES: CC12CC(O1)C2CO
Rotational constants A, B, C (GHz): 3.60981, 1.56969, 1.33689
Dipole moment mu (Debye): 1.6009
Isotropic polarizability alpha (Bohr^3): 68.13
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 977.5789
Zero-point vibrational energy (Hartree): 0.152605
Internal energy at 0 K (Hartree): -384.87054
Internal energy at 298.15 K (Hartree): -384.8625
Enthalpy at 298.15 K (Hartree): -384.861555
Free energy at 298.15 K (Hartree): -384.902861
Heat capacity at 298.15 K (cal/mol K): 30.357
Atomization energy at 0 K (kcal/mol): -1667.9314721801
Atomization energy at 298.15 K (kcal/mol): -1678.8840142661
Atomization enthalpy at 298.15 K (kcal/mol): -1688.959926279
Atomization free energy at 298.15 K (kcal/mol): -1547.829387125