Molecule SMILES: C1C23CCCC12C1OC31
Rotational constants A, B, C (GHz): 3.62045, 1.55799, 1.45218
Dipole moment mu (Debye): 2.0552
Isotropic polarizability alpha (Bohr^3): 76.81
HOMO energy (Hartree): -0.2089
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 965.941
Zero-point vibrational energy (Hartree): 0.161092
Internal energy at 0 K (Hartree): -385.816201
Internal energy at 298.15 K (Hartree): -385.809414
Enthalpy at 298.15 K (Hartree): -385.80847
Free energy at 298.15 K (Hartree): -385.846849
Heat capacity at 298.15 K (cal/mol K): 28.915
Atomization energy at 0 K (kcal/mol): -1866.661062444
Atomization energy at 298.15 K (kcal/mol): -1879.2896810691
Atomization enthalpy at 298.15 K (kcal/mol): -1889.958589087
Atomization free energy at 298.15 K (kcal/mol): -1736.6380600991