Molecule SMILES: CC12OC1C=CCC2O
Rotational constants A, B, C (GHz): 2.33633, 1.84038, 1.21265
Dipole moment mu (Debye): 1.297
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1058.2384
Zero-point vibrational energy (Hartree): 0.159231
Internal energy at 0 K (Hartree): -423.025811
Internal energy at 298.15 K (Hartree): -423.017444
Enthalpy at 298.15 K (Hartree): -423.0165
Free energy at 298.15 K (Hartree): -423.058324
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -1861.517371171
Atomization energy at 298.15 K (kcal/mol): -1873.1538980671
Atomization enthalpy at 298.15 K (kcal/mol): -1883.822806085
Atomization free energy at 298.15 K (kcal/mol): -1732.4086494391