Molecule SMILES: CC1COC1CC1CC1
Rotational constants A, B, C (GHz): 3.36331, 0.93571, 0.81528
Dipole moment mu (Debye): 1.7207
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1512.9871
Zero-point vibrational energy (Hartree): 0.205489
Internal energy at 0 K (Hartree): -388.2617
Internal energy at 298.15 K (Hartree): -388.252079
Enthalpy at 298.15 K (Hartree): -388.251135
Free energy at 298.15 K (Hartree): -388.297436
Heat capacity at 298.15 K (cal/mol K): 35.528
Atomization energy at 0 K (kcal/mol): -2145.5304546071
Atomization energy at 298.15 K (kcal/mol): -2159.934923702
Atomization enthalpy at 298.15 K (kcal/mol): -2172.97581574
Atomization free energy at 298.15 K (kcal/mol): -1991.95829451