Molecule SMILES: CC12COC(C=C1)C2=O
Rotational constants A, B, C (GHz): 2.30979, 1.91051, 1.69157
Dipole moment mu (Debye): 2.5708
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 916.4157
Zero-point vibrational energy (Hartree): 0.136328
Internal energy at 0 K (Hartree): -421.837559
Internal energy at 298.15 K (Hartree): -421.830001
Enthalpy at 298.15 K (Hartree): -421.829057
Free energy at 298.15 K (Hartree): -421.869247
Heat capacity at 298.15 K (cal/mol K): 29.537
Atomization energy at 0 K (kcal/mol): -1743.7301668171
Atomization energy at 298.15 K (kcal/mol): -1754.097243006
Atomization enthalpy at 298.15 K (kcal/mol): -1763.580159014
Atomization free energy at 298.15 K (kcal/mol): -1627.474711932