Molecule SMILES: CCCC12CC1(O)CC2
Rotational constants A, B, C (GHz): 3.11303, 0.92408, 0.82813
Dipole moment mu (Debye): 1.0674
Isotropic polarizability alpha (Bohr^3): 86.85
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1527.9671
Zero-point vibrational energy (Hartree): 0.204659
Internal energy at 0 K (Hartree): -388.269614
Internal energy at 298.15 K (Hartree): -388.259726
Enthalpy at 298.15 K (Hartree): -388.258782
Free energy at 298.15 K (Hartree): -388.304575
Heat capacity at 298.15 K (cal/mol K): 37.417
Atomization energy at 0 K (kcal/mol): -2150.4965608331
Atomization energy at 298.15 K (kcal/mol): -2164.7334850251
Atomization enthalpy at 298.15 K (kcal/mol): -2177.774377063
Atomization free energy at 298.15 K (kcal/mol): -1996.4380812611