Molecule SMILES: CC12C3OC1C=CC23
Rotational constants A, B, C (GHz): 3.41823, 2.36321, 2.11796
Dipole moment mu (Debye): 1.7388
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2225
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 738.5237
Zero-point vibrational energy (Hartree): 0.131234
Internal energy at 0 K (Hartree): -346.561722
Internal energy at 298.15 K (Hartree): -346.555395
Enthalpy at 298.15 K (Hartree): -346.55445
Free energy at 298.15 K (Hartree): -346.591732
Heat capacity at 298.15 K (cal/mol K): 25.694
Atomization energy at 0 K (kcal/mol): -1611.163870495
Atomization energy at 298.15 K (kcal/mol): -1621.414857519
Atomization enthalpy at 298.15 K (kcal/mol): -1630.304777522
Atomization free energy at 298.15 K (kcal/mol): -1503.238597585