Molecule SMILES: CC12CC(C1CO)C2=O
Rotational constants A, B, C (GHz): 2.76263, 1.26875, 1.10557
Dipole moment mu (Debye): 4.1053
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1169.6257
Zero-point vibrational energy (Hartree): 0.158163
Internal energy at 0 K (Hartree): -422.988882
Internal energy at 298.15 K (Hartree): -422.979827
Enthalpy at 298.15 K (Hartree): -422.978883
Free energy at 298.15 K (Hartree): -423.022753
Heat capacity at 298.15 K (cal/mol K): 33.603
Atomization energy at 0 K (kcal/mol): -1838.3440913101
Atomization energy at 298.15 K (kcal/mol): -1849.5488920141
Atomization enthalpy at 298.15 K (kcal/mol): -1860.217800032
Atomization free energy at 298.15 K (kcal/mol): -1710.0875268001