Molecule SMILES: Cc1cocc1C2CC2
Rotational constants A, B, C (GHz): 2.78794, 1.33376, 0.96266
Dipole moment mu (Debye): 1.07
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1241.6229
Zero-point vibrational energy (Hartree): 0.159918
Internal energy at 0 K (Hartree): -385.91042
Internal energy at 298.15 K (Hartree): -385.901949
Enthalpy at 298.15 K (Hartree): -385.901004
Free energy at 298.15 K (Hartree): -385.94407
Heat capacity at 298.15 K (cal/mol K): 31.857
Atomization energy at 0 K (kcal/mol): -1925.784332915
Atomization energy at 298.15 K (kcal/mol): -1937.356226384
Atomization enthalpy at 298.15 K (kcal/mol): -1948.024506893
Atomization free energy at 298.15 K (kcal/mol): -1797.645112588