Molecule SMILES: CCC1COC1C1CC1
Rotational constants A, B, C (GHz): 2.67595, 1.06293, 0.82729
Dipole moment mu (Debye): 1.7582
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1483.9202
Zero-point vibrational energy (Hartree): 0.205619
Internal energy at 0 K (Hartree): -388.262729
Internal energy at 298.15 K (Hartree): -388.253101
Enthalpy at 298.15 K (Hartree): -388.252157
Free energy at 298.15 K (Hartree): -388.298112
Heat capacity at 298.15 K (cal/mol K): 35.558
Atomization energy at 0 K (kcal/mol): -2146.176161368
Atomization energy at 298.15 K (kcal/mol): -2160.5762379001
Atomization enthalpy at 298.15 K (kcal/mol): -2173.617129938
Atomization free energy at 298.15 K (kcal/mol): -1992.382490594