Molecule SMILES: c1cn(cc1N)C=O
Rotational constants A, B, C (GHz): 7.02794, 1.29821, 1.09723
Dipole moment mu (Debye): 3.6462
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1008.3688
Zero-point vibrational energy (Hartree): 0.108769
Internal energy at 0 K (Hartree): -378.771755
Internal energy at 298.15 K (Hartree): -378.764646
Enthalpy at 298.15 K (Hartree): -378.763701
Free energy at 298.15 K (Hartree): -378.802916
Heat capacity at 298.15 K (cal/mol K): 26.701
Atomization energy at 0 K (kcal/mol): -1445.753125604
Atomization energy at 298.15 K (kcal/mol): -1453.735040084
Atomization enthalpy at 298.15 K (kcal/mol): -1461.438968077
Atomization free energy at 298.15 K (kcal/mol): -1351.304863487