Molecule SMILES: CC1=CC2C3C4OC13C24
Rotational constants A, B, C (GHz): 3.28127, 1.85238, 1.3949
Dipole moment mu (Debye): 1.6983
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 936.0279
Zero-point vibrational energy (Hartree): 0.135723
Internal energy at 0 K (Hartree): -384.557046
Internal energy at 298.15 K (Hartree): -384.550301
Enthalpy at 298.15 K (Hartree): -384.549356
Free energy at 298.15 K (Hartree): -384.587839
Heat capacity at 298.15 K (cal/mol K): 27.924
Atomization energy at 0 K (kcal/mol): -1704.3815874631
Atomization energy at 298.15 K (kcal/mol): -1715.2594559781
Atomization enthalpy at 298.15 K (kcal/mol): -1724.741744477
Atomization free energy at 298.15 K (kcal/mol): -1587.820535695