Molecule SMILES: CC1CC1CC1COC1
Rotational constants A, B, C (GHz): 3.88139, 0.77318, 0.72716
Dipole moment mu (Debye): 2.0991
Isotropic polarizability alpha (Bohr^3): 85.66
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1655.8541
Zero-point vibrational energy (Hartree): 0.205607
Internal energy at 0 K (Hartree): -388.256375
Internal energy at 298.15 K (Hartree): -388.246685
Enthalpy at 298.15 K (Hartree): -388.245741
Free energy at 298.15 K (Hartree): -388.292227
Heat capacity at 298.15 K (cal/mol K): 35.379
Atomization energy at 0 K (kcal/mol): -2142.1889691821
Atomization energy at 298.15 K (kcal/mol): -2156.5501401561
Atomization enthalpy at 298.15 K (kcal/mol): -2169.591032194
Atomization free energy at 298.15 K (kcal/mol): -1988.6896001291