Molecule SMILES: c1cn(nc1O)C=O
Rotational constants A, B, C (GHz): 5.25277, 1.5271, 1.18314
Dipole moment mu (Debye): 3.2796
Isotropic polarizability alpha (Bohr^3): 61.03
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 915.9019
Zero-point vibrational energy (Hartree): 0.085182
Internal energy at 0 K (Hartree): -414.696449
Internal energy at 298.15 K (Hartree): -414.690024
Enthalpy at 298.15 K (Hartree): -414.68908
Free energy at 298.15 K (Hartree): -414.727178
Heat capacity at 298.15 K (cal/mol K): 23.738
Atomization energy at 0 K (kcal/mol): -1262.164700001
Atomization energy at 298.15 K (kcal/mol): -1268.79809764
Atomization enthalpy at 298.15 K (kcal/mol): -1275.316661132
Atomization free energy at 298.15 K (kcal/mol): -1180.560292096