Molecule SMILES: CC12CC1C(=O)CC=C2
Rotational constants A, B, C (GHz): 2.61104, 1.5453, 1.17405
Dipole moment mu (Debye): 3.178
Isotropic polarizability alpha (Bohr^3): 81.64
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1105.8585
Zero-point vibrational energy (Hartree): 0.159684
Internal energy at 0 K (Hartree): -385.920568
Internal energy at 298.15 K (Hartree): -385.912451
Enthalpy at 298.15 K (Hartree): -385.911506
Free energy at 298.15 K (Hartree): -385.953023
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -1932.1522942471
Atomization energy at 298.15 K (kcal/mol): -1943.946325902
Atomization enthalpy at 298.15 K (kcal/mol): -1954.614606411
Atomization free energy at 298.15 K (kcal/mol): -1803.263200665