Molecule SMILES: CC1OCC(C=O)=C1
Rotational constants A, B, C (GHz): 5.38934, 1.26435, 1.09312
Dipole moment mu (Debye): 3.2499
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 1069.2196
Zero-point vibrational energy (Hartree): 0.129596
Internal energy at 0 K (Hartree): -383.76009
Internal energy at 298.15 K (Hartree): -383.752258
Enthalpy at 298.15 K (Hartree): -383.751314
Free energy at 298.15 K (Hartree): -383.79272
Heat capacity at 298.15 K (cal/mol K): 27.871
Atomization energy at 0 K (kcal/mol): -1598.965723044
Atomization energy at 298.15 K (kcal/mol): -1608.271681514
Atomization enthalpy at 298.15 K (kcal/mol): -1617.162229026
Atomization free energy at 298.15 K (kcal/mol): -1492.428500042