Molecule SMILES: C1OC23C1CC21CC3C1
Rotational constants A, B, C (GHz): 3.2275, 1.85284, 1.54176
Dipole moment mu (Debye): 1.5526
Isotropic polarizability alpha (Bohr^3): 80.37
HOMO energy (Hartree): -0.2095
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 920.6303
Zero-point vibrational energy (Hartree): 0.160908
Internal energy at 0 K (Hartree): -385.755595
Internal energy at 298.15 K (Hartree): -385.749014
Enthalpy at 298.15 K (Hartree): -385.74807
Free energy at 298.15 K (Hartree): -385.786073
Heat capacity at 298.15 K (cal/mol K): 28.203
Atomization energy at 0 K (kcal/mol): -1828.6302519901
Atomization energy at 298.15 K (kcal/mol): -1841.3881374691
Atomization enthalpy at 298.15 K (kcal/mol): -1852.057045487
Atomization free energy at 298.15 K (kcal/mol): -1698.5005731151