Molecule SMILES: C1C=CC(=O)NC=N1
Rotational constants A, B, C (GHz): 3.7578, 2.05707, 1.40039
Dipole moment mu (Debye): 1.3814
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 836.3823
Zero-point vibrational energy (Hartree): 0.109957
Internal energy at 0 K (Hartree): -378.760028
Internal energy at 298.15 K (Hartree): -378.753414
Enthalpy at 298.15 K (Hartree): -378.75247
Free energy at 298.15 K (Hartree): -378.791065
Heat capacity at 298.15 K (cal/mol K): 24.62
Atomization energy at 0 K (kcal/mol): -1438.394327561
Atomization energy at 298.15 K (kcal/mol): -1446.686858996
Atomization enthalpy at 298.15 K (kcal/mol): -1454.391414498
Atomization free energy at 298.15 K (kcal/mol): -1343.868254328