Molecule SMILES: CC12CC(C1)C=C2C=O
Rotational constants A, B, C (GHz): 2.81023, 1.54222, 1.18193
Dipole moment mu (Debye): 3.371
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.1867
Electronic spatial extent r2 (Bohr^2): 1083.6244
Zero-point vibrational energy (Hartree): 0.159514
Internal energy at 0 K (Hartree): -385.881773
Internal energy at 298.15 K (Hartree): -385.873818
Enthalpy at 298.15 K (Hartree): -385.872874
Free energy at 298.15 K (Hartree): -385.914103
Heat capacity at 298.15 K (cal/mol K): 31.26
Atomization energy at 0 K (kcal/mol): -1907.8080825921
Atomization energy at 298.15 K (kcal/mol): -1919.7037707051
Atomization enthalpy at 298.15 K (kcal/mol): -1930.372678723
Atomization free energy at 298.15 K (kcal/mol): -1778.8405503851