Molecule SMILES: CC1OCC1C1CCC1
Rotational constants A, B, C (GHz): 3.07024, 1.08588, 0.87372
Dipole moment mu (Debye): 1.7544
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1399.3479
Zero-point vibrational energy (Hartree): 0.206171
Internal energy at 0 K (Hartree): -388.26466
Internal energy at 298.15 K (Hartree): -388.2554
Enthalpy at 298.15 K (Hartree): -388.254456
Free energy at 298.15 K (Hartree): -388.2995
Heat capacity at 298.15 K (cal/mol K): 34.577
Atomization energy at 0 K (kcal/mol): -2147.387881247
Atomization energy at 298.15 K (kcal/mol): -2162.018881091
Atomization enthalpy at 298.15 K (kcal/mol): -2175.059773129
Atomization free energy at 298.15 K (kcal/mol): -1993.253473086