Molecule SMILES: C1C=C(C(=O)O1)C(=O)N
Rotational constants A, B, C (GHz): 2.93931, 1.47054, 0.98623
Dipole moment mu (Debye): 2.0404
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.1899
Electronic spatial extent r2 (Bohr^2): 1103.5243
Zero-point vibrational energy (Hartree): 0.102081
Internal energy at 0 K (Hartree): -473.911187
Internal energy at 298.15 K (Hartree): -473.903557
Enthalpy at 298.15 K (Hartree): -473.902613
Free energy at 298.15 K (Hartree): -473.943638
Heat capacity at 298.15 K (cal/mol K): 28.25
Atomization energy at 0 K (kcal/mol): -1504.994995276
Atomization energy at 298.15 K (kcal/mol): -1512.649977567
Atomization enthalpy at 298.15 K (kcal/mol): -1520.35390556
Atomization free energy at 298.15 K (kcal/mol): -1408.7106418251