Molecule SMILES: CC1=CNC(=N)C1=O
Rotational constants A, B, C (GHz): 3.64565, 2.00066, 1.30311
Dipole moment mu (Debye): 5.8905
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1498
Electronic spatial extent r2 (Bohr^2): 890.3246
Zero-point vibrational energy (Hartree): 0.107406
Internal energy at 0 K (Hartree): -378.759632
Internal energy at 298.15 K (Hartree): -378.752012
Enthalpy at 298.15 K (Hartree): -378.751068
Free energy at 298.15 K (Hartree): -378.791621
Heat capacity at 298.15 K (cal/mol K): 27.361
Atomization energy at 0 K (kcal/mol): -1438.145833997
Atomization energy at 298.15 K (kcal/mol): -1445.807091378
Atomization enthalpy at 298.15 K (kcal/mol): -1453.51164688
Atomization free energy at 298.15 K (kcal/mol): -1344.217149332