Molecule SMILES: O=CC1OC2C=CCC12
Rotational constants A, B, C (GHz): 2.5909, 1.63145, 1.45705
Dipole moment mu (Debye): 3.6495
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 972.9064
Zero-point vibrational energy (Hartree): 0.136334
Internal energy at 0 K (Hartree): -421.819223
Internal energy at 298.15 K (Hartree): -421.811705
Enthalpy at 298.15 K (Hartree): -421.810761
Free energy at 298.15 K (Hartree): -421.851981
Heat capacity at 298.15 K (cal/mol K): 28.172
Atomization energy at 0 K (kcal/mol): -1732.2241617931
Atomization energy at 298.15 K (kcal/mol): -1742.6163383421
Atomization enthalpy at 298.15 K (kcal/mol): -1752.09925435
Atomization free energy at 298.15 K (kcal/mol): -1616.6401415381