Molecule SMILES: CC12CC(C1)C(=O)C=C2
Rotational constants A, B, C (GHz): 3.54855, 1.41381, 1.20642
Dipole moment mu (Debye): 3.7353
Isotropic polarizability alpha (Bohr^3): 81.39
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1071.4635
Zero-point vibrational energy (Hartree): 0.160708
Internal energy at 0 K (Hartree): -385.915487
Internal energy at 298.15 K (Hartree): -385.90791
Enthalpy at 298.15 K (Hartree): -385.906966
Free energy at 298.15 K (Hartree): -385.947047
Heat capacity at 298.15 K (cal/mol K): 30.812
Atomization energy at 0 K (kcal/mol): -1928.963921018
Atomization energy at 298.15 K (kcal/mol): -1941.0968075331
Atomization enthalpy at 298.15 K (kcal/mol): -1951.765715551
Atomization free energy at 298.15 K (kcal/mol): -1799.5132068811