Molecule SMILES: CC1=CNC(=O)C=CC1
Rotational constants A, B, C (GHz): 3.30129, 1.26225, 0.97284
Dipole moment mu (Debye): 3.8006
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1213.8027
Zero-point vibrational energy (Hartree): 0.149152
Internal energy at 0 K (Hartree): -401.9985
Internal energy at 298.15 K (Hartree): -401.990212
Enthalpy at 298.15 K (Hartree): -401.989268
Free energy at 298.15 K (Hartree): -402.031355
Heat capacity at 298.15 K (cal/mol K): 31.621
Atomization energy at 0 K (kcal/mol): -1832.451154291
Atomization energy at 298.15 K (kcal/mol): -1843.248701654
Atomization enthalpy at 298.15 K (kcal/mol): -1853.324613667
Atomization free energy at 298.15 K (kcal/mol): -1710.190438276