Molecule SMILES: CC(C=O)C1OCC=C1
Rotational constants A, B, C (GHz): 2.85409, 1.19785, 0.90384
Dipole moment mu (Debye): 1.9687
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1290.0857
Zero-point vibrational energy (Hartree): 0.157542
Internal energy at 0 K (Hartree): -423.037619
Internal energy at 298.15 K (Hartree): -423.028419
Enthalpy at 298.15 K (Hartree): -423.027475
Free energy at 298.15 K (Hartree): -423.072944
Heat capacity at 298.15 K (cal/mol K): 32.804
Atomization energy at 0 K (kcal/mol): -1868.9269974431
Atomization energy at 298.15 K (kcal/mol): -1880.040809342
Atomization enthalpy at 298.15 K (kcal/mol): -1890.70971736
Atomization free energy at 298.15 K (kcal/mol): -1741.582831019