Molecule SMILES: c1ncn(n1)C=O
Rotational constants A, B, C (GHz): 8.79957, 2.19251, 1.75519
Dipole moment mu (Debye): 2.7241
Isotropic polarizability alpha (Bohr^3): 50.24
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.068
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 636.6098
Zero-point vibrational energy (Hartree): 0.068939
Internal energy at 0 K (Hartree): -355.525451
Internal energy at 298.15 K (Hartree): -355.520145
Enthalpy at 298.15 K (Hartree): -355.5192
Free energy at 298.15 K (Hartree): -355.55477
Heat capacity at 298.15 K (cal/mol K): 18.263
Atomization energy at 0 K (kcal/mol): -1046.781648386
Atomization energy at 298.15 K (kcal/mol): -1052.339495599
Atomization enthalpy at 298.15 K (kcal/mol): -1057.672067081
Atomization free energy at 298.15 K (kcal/mol): -980.052968835