Molecule SMILES: CC12CC1CC=C2C=O
Rotational constants A, B, C (GHz): 2.59283, 1.5524, 1.13261
Dipole moment mu (Debye): 3.2701
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1116.9036
Zero-point vibrational energy (Hartree): 0.159251
Internal energy at 0 K (Hartree): -385.911352
Internal energy at 298.15 K (Hartree): -385.903093
Enthalpy at 298.15 K (Hartree): -385.902148
Free energy at 298.15 K (Hartree): -385.943912
Heat capacity at 298.15 K (cal/mol K): 31.965
Atomization energy at 0 K (kcal/mol): -1926.3691713031
Atomization energy at 298.15 K (kcal/mol): -1938.0740966801
Atomization enthalpy at 298.15 K (kcal/mol): -1948.742377189
Atomization free energy at 298.15 K (kcal/mol): -1797.5459661661