Molecule SMILES: OCCC1CC=CC1=O
Rotational constants A, B, C (GHz): 3.31029, 0.98387, 0.79879
Dipole moment mu (Debye): 3.6555
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.19
Electronic spatial extent r2 (Bohr^2): 1416.3514
Zero-point vibrational energy (Hartree): 0.159362
Internal energy at 0 K (Hartree): -423.058542
Internal energy at 298.15 K (Hartree): -423.049532
Enthalpy at 298.15 K (Hartree): -423.048588
Free energy at 298.15 K (Hartree): -423.093144
Heat capacity at 298.15 K (cal/mol K): 32.823
Atomization energy at 0 K (kcal/mol): -1882.0563682501
Atomization energy at 298.15 K (kcal/mol): -1893.289406859
Atomization enthalpy at 298.15 K (kcal/mol): -1903.958314877
Atomization free energy at 298.15 K (kcal/mol): -1754.258512819