Molecule SMILES: COC1(C)C=CCC1=O
Rotational constants A, B, C (GHz): 2.25507, 1.55715, 1.26667
Dipole moment mu (Debye): 3.3687
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 1106.1565
Zero-point vibrational energy (Hartree): 0.156934
Internal energy at 0 K (Hartree): -423.041752
Internal energy at 298.15 K (Hartree): -423.032397
Enthalpy at 298.15 K (Hartree): -423.031452
Free energy at 298.15 K (Hartree): -423.076222
Heat capacity at 298.15 K (cal/mol K): 34.221
Atomization energy at 0 K (kcal/mol): -1871.52049214
Atomization energy at 298.15 K (kcal/mol): -1882.537040144
Atomization enthalpy at 298.15 K (kcal/mol): -1893.205320653
Atomization free energy at 298.15 K (kcal/mol): -1743.639805521