Molecule SMILES: CCOC1C=CCC1=O
Rotational constants A, B, C (GHz): 3.15601, 1.03918, 0.82963
Dipole moment mu (Debye): 3.1319
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1419.7672
Zero-point vibrational energy (Hartree): 0.157565
Internal energy at 0 K (Hartree): -423.043195
Internal energy at 298.15 K (Hartree): -423.033978
Enthalpy at 298.15 K (Hartree): -423.033034
Free energy at 298.15 K (Hartree): -423.078571
Heat capacity at 298.15 K (cal/mol K): 32.98
Atomization energy at 0 K (kcal/mol): -1872.4259876271
Atomization energy at 298.15 K (kcal/mol): -1883.5291318731
Atomization enthalpy at 298.15 K (kcal/mol): -1894.198039891
Atomization free energy at 298.15 K (kcal/mol): -1745.1138241621