Molecule SMILES: CC1=CC2C3COC1C23
Rotational constants A, B, C (GHz): 2.86323, 1.85315, 1.46106
Dipole moment mu (Debye): 1.2711
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2336
Electronic spatial extent r2 (Bohr^2): 960.8626
Zero-point vibrational energy (Hartree): 0.161789
Internal energy at 0 K (Hartree): -385.890308
Internal energy at 298.15 K (Hartree): -385.883223
Enthalpy at 298.15 K (Hartree): -385.882279
Free energy at 298.15 K (Hartree): -385.921469
Heat capacity at 298.15 K (cal/mol K): 29.028
Atomization energy at 0 K (kcal/mol): -1913.1638719071
Atomization energy at 298.15 K (kcal/mol): -1925.6054928501
Atomization enthalpy at 298.15 K (kcal/mol): -1936.274400868
Atomization free energy at 298.15 K (kcal/mol): -1783.4627816791