Molecule SMILES: CNc1nc(co1)O
Rotational constants A, B, C (GHz): 6.81795, 1.32485, 1.12231
Dipole moment mu (Debye): 2.5641
Isotropic polarizability alpha (Bohr^3): 60.82
HOMO energy (Hartree): -0.1876
LUMO energy (Hartree): 0.0388
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1009.103
Zero-point vibrational energy (Hartree): 0.108005
Internal energy at 0 K (Hartree): -415.887704
Internal energy at 298.15 K (Hartree): -415.880084
Enthalpy at 298.15 K (Hartree): -415.87914
Free energy at 298.15 K (Hartree): -415.919682
Heat capacity at 298.15 K (cal/mol K): 27.502
Atomization energy at 0 K (kcal/mol): -1381.836313882
Atomization energy at 298.15 K (kcal/mol): -1389.496943754
Atomization enthalpy at 298.15 K (kcal/mol): -1397.201499256
Atomization free energy at 298.15 K (kcal/mol): -1287.644702946