Molecule SMILES: CC1C2OC3C4C3C2C14
Rotational constants A, B, C (GHz): 3.03936, 1.88654, 1.74936
Dipole moment mu (Debye): 1.3784
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 887.6364
Zero-point vibrational energy (Hartree): 0.161651
Internal energy at 0 K (Hartree): -385.844526
Internal energy at 298.15 K (Hartree): -385.837932
Enthalpy at 298.15 K (Hartree): -385.836988
Free energy at 298.15 K (Hartree): -385.875155
Heat capacity at 298.15 K (cal/mol K): 27.933
Atomization energy at 0 K (kcal/mol): -1884.435254869
Atomization energy at 298.15 K (kcal/mol): -1897.184982731
Atomization enthalpy at 298.15 K (kcal/mol): -1907.853890749
Atomization free energy at 298.15 K (kcal/mol): -1754.400329853