Molecule SMILES: CC1=CC2C3OC1C23
Rotational constants A, B, C (GHz): 4.35986, 2.13699, 1.77889
Dipole moment mu (Debye): 1.3618
Isotropic polarizability alpha (Bohr^3): 69.02
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 776.815
Zero-point vibrational energy (Hartree): 0.13134
Internal energy at 0 K (Hartree): -346.561421
Internal energy at 298.15 K (Hartree): -346.555136
Enthalpy at 298.15 K (Hartree): -346.554192
Free energy at 298.15 K (Hartree): -346.591509
Heat capacity at 298.15 K (cal/mol K): 25.391
Atomization energy at 0 K (kcal/mol): -1610.974990286
Atomization energy at 298.15 K (kcal/mol): -1621.2523326881
Atomization enthalpy at 298.15 K (kcal/mol): -1630.1428802
Atomization free energy at 298.15 K (kcal/mol): -1503.098663078