Molecule SMILES: CC1OC1C1=CC=CO1
Rotational constants A, B, C (GHz): 3.88231, 1.15957, 1.0086
Dipole moment mu (Debye): 2.0101
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1196.6037
Zero-point vibrational energy (Hartree): 0.136063
Internal energy at 0 K (Hartree): -421.83597
Internal energy at 298.15 K (Hartree): -421.827995
Enthalpy at 298.15 K (Hartree): -421.827051
Free energy at 298.15 K (Hartree): -421.869155
Heat capacity at 298.15 K (cal/mol K): 29.728
Atomization energy at 0 K (kcal/mol): -1742.733055016
Atomization energy at 298.15 K (kcal/mol): -1752.838459952
Atomization enthalpy at 298.15 K (kcal/mol): -1762.32137596
Atomization free energy at 298.15 K (kcal/mol): -1627.4169811041