Molecule SMILES: OC1(C=O)C=CNC1=O
Rotational constants A, B, C (GHz): 2.5792, 1.58054, 1.29211
Dipole moment mu (Debye): 4.771
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0482
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 982.7418
Zero-point vibrational energy (Hartree): 0.099941
Internal energy at 0 K (Hartree): -473.862327
Internal energy at 298.15 K (Hartree): -473.854339
Enthalpy at 298.15 K (Hartree): -473.853394
Free energy at 298.15 K (Hartree): -473.895015
Heat capacity at 298.15 K (cal/mol K): 29.608
Atomization energy at 0 K (kcal/mol): -1474.3349055361
Atomization energy at 298.15 K (kcal/mol): -1481.765239605
Atomization enthalpy at 298.15 K (kcal/mol): -1489.468540089
Atomization free energy at 298.15 K (kcal/mol): -1378.199271718