Molecule SMILES: CCCC12CC(C1)C2O
Rotational constants A, B, C (GHz): 3.07411, 0.9528, 0.84661
Dipole moment mu (Debye): 1.4893
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3209
Electronic spatial extent r2 (Bohr^2): 1493.7837
Zero-point vibrational energy (Hartree): 0.205481
Internal energy at 0 K (Hartree): -388.248255
Internal energy at 298.15 K (Hartree): -388.238799
Enthalpy at 298.15 K (Hartree): -388.237855
Free energy at 298.15 K (Hartree): -388.282821
Heat capacity at 298.15 K (cal/mol K): 36.253
Atomization energy at 0 K (kcal/mol): -2137.093596102
Atomization energy at 298.15 K (kcal/mol): -2151.6016041821
Atomization enthalpy at 298.15 K (kcal/mol): -2164.64249622
Atomization free energy at 298.15 K (kcal/mol): -1982.7872504751