Molecule SMILES: CCC1CC1C1(O)CC1
Rotational constants A, B, C (GHz): 3.261, 0.94135, 0.8758
Dipole moment mu (Debye): 1.3308
Isotropic polarizability alpha (Bohr^3): 86.99
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1478.493
Zero-point vibrational energy (Hartree): 0.204586
Internal energy at 0 K (Hartree): -388.263079
Internal energy at 298.15 K (Hartree): -388.253168
Enthalpy at 298.15 K (Hartree): -388.252224
Free energy at 298.15 K (Hartree): -388.298037
Heat capacity at 298.15 K (cal/mol K): 37.933
Atomization energy at 0 K (kcal/mol): -2146.3957895181
Atomization energy at 298.15 K (kcal/mol): -2160.6182810031
Atomization enthalpy at 298.15 K (kcal/mol): -2173.659173041
Atomization free energy at 298.15 K (kcal/mol): -1992.3354274191