Molecule SMILES: C1OC2C3C=CCC23O1
Rotational constants A, B, C (GHz): 3.95535, 1.53087, 1.2824
Dipole moment mu (Debye): 0.9651
Isotropic polarizability alpha (Bohr^3): 72.32
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 980.2059
Zero-point vibrational energy (Hartree): 0.137903
Internal energy at 0 K (Hartree): -421.808397
Internal energy at 298.15 K (Hartree): -421.801706
Enthalpy at 298.15 K (Hartree): -421.800762
Free energy at 298.15 K (Hartree): -421.839241
Heat capacity at 298.15 K (cal/mol K): 27.147
Atomization energy at 0 K (kcal/mol): -1725.4307493591
Atomization energy at 298.15 K (kcal/mol): -1736.3418758511
Atomization enthalpy at 298.15 K (kcal/mol): -1745.824791859
Atomization free energy at 298.15 K (kcal/mol): -1608.6456768781