Molecule SMILES: CNc1n[nH]c(=O)o1
Rotational constants A, B, C (GHz): 6.98609, 1.3527, 1.14337
Dipole moment mu (Debye): 3.9847
Isotropic polarizability alpha (Bohr^3): 56.6
HOMO energy (Hartree): -0.2154
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 978.691
Zero-point vibrational energy (Hartree): 0.096407
Internal energy at 0 K (Hartree): -431.956172
Internal energy at 298.15 K (Hartree): -431.948595
Enthalpy at 298.15 K (Hartree): -431.947651
Free energy at 298.15 K (Hartree): -431.988321
Heat capacity at 298.15 K (cal/mol K): 26.323
Atomization energy at 0 K (kcal/mol): -1276.19642875
Atomization energy at 298.15 K (kcal/mol): -1282.994861256
Atomization enthalpy at 298.15 K (kcal/mol): -1290.106420753
Atomization free energy at 298.15 K (kcal/mol): -1188.48949582