Molecule SMILES: CC1=CC2C3OC1C23O
Rotational constants A, B, C (GHz): 3.04803, 1.46068, 1.40721
Dipole moment mu (Debye): 0.824
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1008.7128
Zero-point vibrational energy (Hartree): 0.135451
Internal energy at 0 K (Hartree): -421.778621
Internal energy at 298.15 K (Hartree): -421.771048
Enthalpy at 298.15 K (Hartree): -421.770103
Free energy at 298.15 K (Hartree): -421.810235
Heat capacity at 298.15 K (cal/mol K): 30.301
Atomization energy at 0 K (kcal/mol): -1706.7460413751
Atomization energy at 298.15 K (kcal/mol): -1717.1037049291
Atomization enthalpy at 298.15 K (kcal/mol): -1726.585993428
Atomization free energy at 298.15 K (kcal/mol): -1590.444150824