Molecule SMILES: CC1C2CC2CC1=O
Rotational constants A, B, C (GHz): 2.94966, 2.26543, 1.51124
Dipole moment mu (Debye): 2.7443
Isotropic polarizability alpha (Bohr^3): 70.63
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 875.5479
Zero-point vibrational energy (Hartree): 0.154467
Internal energy at 0 K (Hartree): -347.831664
Internal energy at 298.15 K (Hartree): -347.824312
Enthalpy at 298.15 K (Hartree): -347.823367
Free energy at 298.15 K (Hartree): -347.863145
Heat capacity at 298.15 K (cal/mol K): 28.563
Atomization energy at 0 K (kcal/mol): -1780.212285059
Atomization energy at 298.15 K (kcal/mol): -1791.5971808461
Atomization enthalpy at 298.15 K (kcal/mol): -1801.673092859
Atomization free energy at 298.15 K (kcal/mol): -1659.839116116