Molecule SMILES: CC1OC11C=CCC1=O
Rotational constants A, B, C (GHz): 2.77171, 1.47965, 1.10777
Dipole moment mu (Debye): 3.4526
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 1117.6262
Zero-point vibrational energy (Hartree): 0.134712
Internal energy at 0 K (Hartree): -421.840319
Internal energy at 298.15 K (Hartree): -421.832115
Enthalpy at 298.15 K (Hartree): -421.83117
Free energy at 298.15 K (Hartree): -421.873205
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1745.4620916571
Atomization energy at 298.15 K (kcal/mol): -1755.4237970321
Atomization enthalpy at 298.15 K (kcal/mol): -1764.906085531
Atomization free energy at 298.15 K (kcal/mol): -1629.9583925541