Molecule SMILES: C1C=C(NC1=O)C(=O)N
Rotational constants A, B, C (GHz): 3.92891, 1.08272, 0.86518
Dipole moment mu (Debye): 2.1786
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1250.8086
Zero-point vibrational energy (Hartree): 0.113459
Internal energy at 0 K (Hartree): -454.024987
Internal energy at 298.15 K (Hartree): -454.016932
Enthalpy at 298.15 K (Hartree): -454.015987
Free energy at 298.15 K (Hartree): -454.05786
Heat capacity at 298.15 K (cal/mol K): 30.287
Atomization energy at 0 K (kcal/mol): -1564.1345809811
Atomization energy at 298.15 K (kcal/mol): -1572.4114246911
Atomization enthalpy at 298.15 K (kcal/mol): -1580.70772118
Atomization free energy at 298.15 K (kcal/mol): -1461.377472195