Molecule SMILES: CC1=CC2C3OCC1C23
Rotational constants A, B, C (GHz): 2.91421, 1.80566, 1.444
Dipole moment mu (Debye): 1.4581
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 968.7479
Zero-point vibrational energy (Hartree): 0.161483
Internal energy at 0 K (Hartree): -385.887121
Internal energy at 298.15 K (Hartree): -385.880047
Enthalpy at 298.15 K (Hartree): -385.879103
Free energy at 298.15 K (Hartree): -385.918275
Heat capacity at 298.15 K (cal/mol K): 29.04
Atomization energy at 0 K (kcal/mol): -1911.164000724
Atomization energy at 298.15 K (kcal/mol): -1923.6125242661
Atomization enthalpy at 298.15 K (kcal/mol): -1934.281432284
Atomization free energy at 298.15 K (kcal/mol): -1781.4585179331