Molecule SMILES: CC12OC(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.56965, 2.4781, 2.06807
Dipole moment mu (Debye): 1.5868
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 730.0894
Zero-point vibrational energy (Hartree): 0.130911
Internal energy at 0 K (Hartree): -346.57921
Internal energy at 298.15 K (Hartree): -346.572878
Enthalpy at 298.15 K (Hartree): -346.571934
Free energy at 298.15 K (Hartree): -346.609044
Heat capacity at 298.15 K (cal/mol K): 26.399
Atomization energy at 0 K (kcal/mol): -1622.137747887
Atomization energy at 298.15 K (kcal/mol): -1632.385597366
Atomization enthalpy at 298.15 K (kcal/mol): -1641.276144878
Atomization free energy at 298.15 K (kcal/mol): -1514.102033393