Molecule SMILES: CC1CC1C1CCCO1
Rotational constants A, B, C (GHz): 3.32054, 1.09003, 0.96896
Dipole moment mu (Debye): 1.6327
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1344.9003
Zero-point vibrational energy (Hartree): 0.206992
Internal energy at 0 K (Hartree): -388.289713
Internal energy at 298.15 K (Hartree): -388.280556
Enthalpy at 298.15 K (Hartree): -388.279612
Free energy at 298.15 K (Hartree): -388.324324
Heat capacity at 298.15 K (cal/mol K): 34.632
Atomization energy at 0 K (kcal/mol): -2163.1088642241
Atomization energy at 298.15 K (kcal/mol): -2177.8044974951
Atomization enthalpy at 298.15 K (kcal/mol): -2190.845389533
Atomization free energy at 298.15 K (kcal/mol): -2008.8307565021