Molecule SMILES: N=C1NC(=O)C=CC1=O
Rotational constants A, B, C (GHz): 3.09274, 1.49664, 1.00857
Dipole moment mu (Debye): 1.854
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.1169
HOMO-LUMO gap (Hartree): 0.1595
Electronic spatial extent r2 (Bohr^2): 1064.3416
Zero-point vibrational energy (Hartree): 0.090921
Internal energy at 0 K (Hartree): -452.807677
Internal energy at 298.15 K (Hartree): -452.800476
Enthalpy at 298.15 K (Hartree): -452.799531
Free energy at 298.15 K (Hartree): -452.839828
Heat capacity at 298.15 K (cal/mol K): 26.807
Atomization energy at 0 K (kcal/mol): -1428.113220105
Atomization energy at 298.15 K (kcal/mol): -1435.148851013
Atomization enthalpy at 298.15 K (kcal/mol): -1442.259155492
Atomization free energy at 298.15 K (kcal/mol): -1338.274011593