Molecule SMILES: C1C2OC3C4CC3C2C14
Rotational constants A, B, C (GHz): 3.15302, 2.12737, 1.82871
Dipole moment mu (Debye): 1.4086
Isotropic polarizability alpha (Bohr^3): 76.61
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0941
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 835.4225
Zero-point vibrational energy (Hartree): 0.164325
Internal energy at 0 K (Hartree): -385.875482
Internal energy at 298.15 K (Hartree): -385.869897
Enthalpy at 298.15 K (Hartree): -385.868953
Free energy at 298.15 K (Hartree): -385.905002
Heat capacity at 298.15 K (cal/mol K): 25.403
Atomization energy at 0 K (kcal/mol): -1903.860423473
Atomization energy at 298.15 K (kcal/mol): -1917.243307916
Atomization enthalpy at 298.15 K (kcal/mol): -1927.912215934
Atomization free energy at 298.15 K (kcal/mol): -1773.129590976