Molecule SMILES: OC12C3C4C3C1CC24
Rotational constants A, B, C (GHz): 3.39202, 2.73793, 2.21652
Dipole moment mu (Debye): 1.119
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 690.5995
Zero-point vibrational energy (Hartree): 0.131625
Internal energy at 0 K (Hartree): -346.524952
Internal energy at 298.15 K (Hartree): -346.519041
Enthalpy at 298.15 K (Hartree): -346.518097
Free energy at 298.15 K (Hartree): -346.554455
Heat capacity at 298.15 K (cal/mol K): 24.972
Atomization energy at 0 K (kcal/mol): -1588.090364565
Atomization energy at 298.15 K (kcal/mol): -1598.602395333
Atomization enthalpy at 298.15 K (kcal/mol): -1607.492942845
Atomization free energy at 298.15 K (kcal/mol): -1479.846944592