Molecule SMILES: CC1CC1C1CC1CO
Rotational constants A, B, C (GHz): 3.82066, 0.78291, 0.7009
Dipole moment mu (Debye): 1.3587
Isotropic polarizability alpha (Bohr^3): 87.57
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1680.6271
Zero-point vibrational energy (Hartree): 0.204756
Internal energy at 0 K (Hartree): -388.256879
Internal energy at 298.15 K (Hartree): -388.246674
Enthalpy at 298.15 K (Hartree): -388.24573
Free energy at 298.15 K (Hartree): -388.292936
Heat capacity at 298.15 K (cal/mol K): 37.703
Atomization energy at 0 K (kcal/mol): -2142.5052337181
Atomization energy at 298.15 K (kcal/mol): -2156.5432375571
Atomization enthalpy at 298.15 K (kcal/mol): -2169.584129595
Atomization free energy at 298.15 K (kcal/mol): -1989.1345040101