Molecule SMILES: OC1C(O)C2=CCCC12
Rotational constants A, B, C (GHz): 2.75536, 1.52467, 1.21407
Dipole moment mu (Debye): 0.3142
Isotropic polarizability alpha (Bohr^3): 77.65
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 1074.6058
Zero-point vibrational energy (Hartree): 0.160184
Internal energy at 0 K (Hartree): -423.003574
Internal energy at 298.15 K (Hartree): -422.995322
Enthalpy at 298.15 K (Hartree): -422.994377
Free energy at 298.15 K (Hartree): -423.036379
Heat capacity at 298.15 K (cal/mol K): 31.917
Atomization energy at 0 K (kcal/mol): -1847.5634535381
Atomization energy at 298.15 K (kcal/mol): -1859.272143969
Atomization enthalpy at 298.15 K (kcal/mol): -1869.940424478
Atomization free energy at 298.15 K (kcal/mol): -1718.637964434