Molecule SMILES: C1C=C(C(=O)N1)NC=O
Rotational constants A, B, C (GHz): 3.18334, 1.25992, 0.90777
Dipole moment mu (Debye): 2.2775
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1196.9791
Zero-point vibrational energy (Hartree): 0.114358
Internal energy at 0 K (Hartree): -454.026675
Internal energy at 298.15 K (Hartree): -454.018745
Enthalpy at 298.15 K (Hartree): -454.017801
Free energy at 298.15 K (Hartree): -454.059613
Heat capacity at 298.15 K (cal/mol K): 28.845
Atomization energy at 0 K (kcal/mol): -1565.1938161731
Atomization energy at 298.15 K (kcal/mol): -1573.5490985081
Atomization enthalpy at 298.15 K (kcal/mol): -1581.846022506
Atomization free energy at 298.15 K (kcal/mol): -1462.4774954721