Molecule SMILES: CCCC12CC1C1OC21
Rotational constants A, B, C (GHz): 3.95784, 0.929, 0.86684
Dipole moment mu (Debye): 1.8976
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0656
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1435.8363
Zero-point vibrational energy (Hartree): 0.181365
Internal energy at 0 K (Hartree): -387.016607
Internal energy at 298.15 K (Hartree): -387.007851
Enthalpy at 298.15 K (Hartree): -387.006906
Free energy at 298.15 K (Hartree): -387.050443
Heat capacity at 298.15 K (cal/mol K): 33.752
Atomization energy at 0 K (kcal/mol): -1992.0750111841
Atomization energy at 298.15 K (kcal/mol): -2005.2451700761
Atomization enthalpy at 298.15 K (kcal/mol): -2017.099442595
Atomization free energy at 298.15 K (kcal/mol): -1850.681545759