Molecule SMILES: CC1=CCOC1=O
Rotational constants A, B, C (GHz): 3.98079, 3.15175, 1.79827
Dipole moment mu (Debye): 4.4336
Isotropic polarizability alpha (Bohr^3): 56.43
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 674.492
Zero-point vibrational energy (Hartree): 0.102242
Internal energy at 0 K (Hartree): -344.512001
Internal energy at 298.15 K (Hartree): -344.505657
Enthalpy at 298.15 K (Hartree): -344.504713
Free energy at 298.15 K (Hartree): -344.542299
Heat capacity at 298.15 K (cal/mol K): 22.683
Atomization energy at 0 K (kcal/mol): -1347.478313605
Atomization energy at 298.15 K (kcal/mol): -1355.051719726
Atomization enthalpy at 298.15 K (kcal/mol): -1362.163906732
Atomization free energy at 298.15 K (kcal/mol): -1261.9758197921