Molecule SMILES: CC1CCC1OC1CC1
Rotational constants A, B, C (GHz): 3.53356, 0.92714, 0.82483
Dipole moment mu (Debye): 0.9296
Isotropic polarizability alpha (Bohr^3): 86.63
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3259
Electronic spatial extent r2 (Bohr^2): 1509.802
Zero-point vibrational energy (Hartree): 0.205007
Internal energy at 0 K (Hartree): -388.259861
Internal energy at 298.15 K (Hartree): -388.250343
Enthalpy at 298.15 K (Hartree): -388.249399
Free energy at 298.15 K (Hartree): -388.295038
Heat capacity at 298.15 K (cal/mol K): 35.871
Atomization energy at 0 K (kcal/mol): -2144.3764655561
Atomization energy at 298.15 K (kcal/mol): -2158.8455680781
Atomization enthalpy at 298.15 K (kcal/mol): -2171.886460116
Atomization free energy at 298.15 K (kcal/mol): -1990.453527928