Molecule SMILES: Cn1nc(nn1)NC=O
Rotational constants A, B, C (GHz): 6.03169, 0.97151, 0.8412
Dipole moment mu (Debye): 5.6271
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1292.5473
Zero-point vibrational energy (Hartree): 0.101998
Internal energy at 0 K (Hartree): -466.192306
Internal energy at 298.15 K (Hartree): -466.184176
Enthalpy at 298.15 K (Hartree): -466.183232
Free energy at 298.15 K (Hartree): -466.226354
Heat capacity at 298.15 K (cal/mol K): 27.689
Atomization energy at 0 K (kcal/mol): -1359.649478169
Atomization energy at 298.15 K (kcal/mol): -1366.989450942
Atomization enthalpy at 298.15 K (kcal/mol): -1374.693378935
Atomization free energy at 298.15 K (kcal/mol): -1263.646876259