Molecule SMILES: CC12CCC1C(O)C=C2
Rotational constants A, B, C (GHz): 2.6642, 1.50929, 1.23517
Dipole moment mu (Debye): 1.6587
Isotropic polarizability alpha (Bohr^3): 82.99
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1108.6984
Zero-point vibrational energy (Hartree): 0.183277
Internal energy at 0 K (Hartree): -387.092465
Internal energy at 298.15 K (Hartree): -387.083971
Enthalpy at 298.15 K (Hartree): -387.083027
Free energy at 298.15 K (Hartree): -387.125094
Heat capacity at 298.15 K (cal/mol K): 33.84
Atomization energy at 0 K (kcal/mol): -2039.6765889061
Atomization energy at 298.15 K (kcal/mol): -2053.0111551561
Atomization enthalpy at 298.15 K (kcal/mol): -2064.866055184
Atomization free energy at 298.15 K (kcal/mol): -1897.5257201181