Molecule SMILES: CC12OC1C=CCC2=O
Rotational constants A, B, C (GHz): 2.41298, 1.9292, 1.2442
Dipole moment mu (Debye): 2.3196
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.2095
Electronic spatial extent r2 (Bohr^2): 1011.512
Zero-point vibrational energy (Hartree): 0.135391
Internal energy at 0 K (Hartree): -421.844918
Internal energy at 298.15 K (Hartree): -421.836972
Enthalpy at 298.15 K (Hartree): -421.836028
Free energy at 298.15 K (Hartree): -421.87723
Heat capacity at 298.15 K (cal/mol K): 30.532
Atomization energy at 0 K (kcal/mol): -1748.3480055481
Atomization energy at 298.15 K (kcal/mol): -1758.4716082451
Atomization enthalpy at 298.15 K (kcal/mol): -1767.954524253
Atomization free energy at 298.15 K (kcal/mol): -1632.484116279