Molecule SMILES: CC12OC3C=CC1C23C
Rotational constants A, B, C (GHz): 2.37972, 1.85102, 1.53388
Dipole moment mu (Debye): 1.6472
Isotropic polarizability alpha (Bohr^3): 80.29
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0054
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 987.7528
Zero-point vibrational energy (Hartree): 0.158762
Internal energy at 0 K (Hartree): -385.861063
Internal energy at 298.15 K (Hartree): -385.853065
Enthalpy at 298.15 K (Hartree): -385.852121
Free energy at 298.15 K (Hartree): -385.892959
Heat capacity at 298.15 K (cal/mol K): 31.888
Atomization energy at 0 K (kcal/mol): -1894.8123712021
Atomization energy at 298.15 K (kcal/mol): -1906.681076428
Atomization enthalpy at 298.15 K (kcal/mol): -1917.349984446
Atomization free energy at 298.15 K (kcal/mol): -1765.572500089