Molecule SMILES: CC1=CC(=O)NC(=N)N1
Rotational constants A, B, C (GHz): 2.0118, 1.82904, 0.96379
Dipole moment mu (Debye): 3.3677
Isotropic polarizability alpha (Bohr^3): 76.73
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1167.5877
Zero-point vibrational energy (Hartree): 0.126479
Internal energy at 0 K (Hartree): -434.152214
Internal energy at 298.15 K (Hartree): -434.144125
Enthalpy at 298.15 K (Hartree): -434.143181
Free energy at 298.15 K (Hartree): -434.184924
Heat capacity at 298.15 K (cal/mol K): 30.645
Atomization energy at 0 K (kcal/mol): -1631.6997300291
Atomization energy at 298.15 K (kcal/mol): -1640.843791177
Atomization enthalpy at 298.15 K (kcal/mol): -1649.7337111801
Atomization free energy at 298.15 K (kcal/mol): -1522.1027731431