Molecule SMILES: CCC12OC(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.21994, 1.53126, 1.35526
Dipole moment mu (Debye): 1.5204
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0162
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1029.8775
Zero-point vibrational energy (Hartree): 0.159447
Internal energy at 0 K (Hartree): -385.867456
Internal energy at 298.15 K (Hartree): -385.859793
Enthalpy at 298.15 K (Hartree): -385.858849
Free energy at 298.15 K (Hartree): -385.899292
Heat capacity at 298.15 K (cal/mol K): 31.245
Atomization energy at 0 K (kcal/mol): -1898.8240362391
Atomization energy at 298.15 K (kcal/mol): -1910.9029569801
Atomization enthalpy at 298.15 K (kcal/mol): -1921.571864998
Atomization free energy at 298.15 K (kcal/mol): -1769.546514586