Molecule SMILES: CNc1nnn(n1)C=O
Rotational constants A, B, C (GHz): 7.0734, 0.90954, 0.81196
Dipole moment mu (Debye): 4.7928
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0773
HOMO-LUMO gap (Hartree): 0.1622
Electronic spatial extent r2 (Bohr^2): 1336.7414
Zero-point vibrational energy (Hartree): 0.101295
Internal energy at 0 K (Hartree): -466.176981
Internal energy at 298.15 K (Hartree): -466.168721
Enthalpy at 298.15 K (Hartree): -466.167777
Free energy at 298.15 K (Hartree): -466.210456
Heat capacity at 298.15 K (cal/mol K): 28.325
Atomization energy at 0 K (kcal/mol): -1350.032902744
Atomization energy at 298.15 K (kcal/mol): -1357.291299347
Atomization enthalpy at 298.15 K (kcal/mol): -1364.99522734
Atomization free energy at 298.15 K (kcal/mol): -1253.670738177