Molecule SMILES: CC12OC1C=CCC=C2
Rotational constants A, B, C (GHz): 2.88546, 1.62461, 1.23983
Dipole moment mu (Debye): 1.5053
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2325
Electronic spatial extent r2 (Bohr^2): 1061.9295
Zero-point vibrational energy (Hartree): 0.15998
Internal energy at 0 K (Hartree): -385.883316
Internal energy at 298.15 K (Hartree): -385.875419
Enthalpy at 298.15 K (Hartree): -385.874474
Free energy at 298.15 K (Hartree): -385.915108
Heat capacity at 298.15 K (cal/mol K): 31.729
Atomization energy at 0 K (kcal/mol): -1908.776328979
Atomization energy at 298.15 K (kcal/mol): -1920.708412614
Atomization enthalpy at 298.15 K (kcal/mol): -1931.376693123
Atomization free energy at 298.15 K (kcal/mol): -1779.47119693