Molecule SMILES: C1C=CCOC(=O)C1=O
Rotational constants A, B, C (GHz): 2.29888, 1.76121, 1.28416
Dipole moment mu (Debye): 4.8214
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0497
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 996.732
Zero-point vibrational energy (Hartree): 0.112526
Internal energy at 0 K (Hartree): -457.798417
Internal energy at 298.15 K (Hartree): -457.79058
Enthalpy at 298.15 K (Hartree): -457.789635
Free energy at 298.15 K (Hartree): -457.831288
Heat capacity at 298.15 K (cal/mol K): 28.551
Atomization energy at 0 K (kcal/mol): -1582.83497669
Atomization energy at 298.15 K (kcal/mol): -1591.249244871
Atomization enthalpy at 298.15 K (kcal/mol): -1599.54554136
Atomization free energy at 298.15 K (kcal/mol): -1480.4368030521