Molecule SMILES: CC1=CC23OC4C2C1C34
Rotational constants A, B, C (GHz): 4.71014, 1.46438, 1.30291
Dipole moment mu (Debye): 2.3323
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 985.3635
Zero-point vibrational energy (Hartree): 0.13562
Internal energy at 0 K (Hartree): -384.556483
Internal energy at 298.15 K (Hartree): -384.549733
Enthalpy at 298.15 K (Hartree): -384.548789
Free energy at 298.15 K (Hartree): -384.587243
Heat capacity at 298.15 K (cal/mol K): 27.988
Atomization energy at 0 K (kcal/mol): -1704.0282998961
Atomization energy at 298.15 K (kcal/mol): -1714.9030308661
Atomization enthalpy at 298.15 K (kcal/mol): -1724.385946874
Atomization free energy at 298.15 K (kcal/mol): -1587.446540331