Molecule SMILES: c1nc(nnn1)CO
Rotational constants A, B, C (GHz): 5.44835, 1.65597, 1.28
Dipole moment mu (Debye): 2.4676
Isotropic polarizability alpha (Bohr^3): 57.63
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.1056
HOMO-LUMO gap (Hartree): 0.1615
Electronic spatial extent r2 (Bohr^2): 863.3936
Zero-point vibrational energy (Hartree): 0.083828
Internal energy at 0 K (Hartree): -410.806923
Internal energy at 298.15 K (Hartree): -410.800033
Enthalpy at 298.15 K (Hartree): -410.799088
Free energy at 298.15 K (Hartree): -410.839557
Heat capacity at 298.15 K (cal/mol K): 23.588
Atomization energy at 0 K (kcal/mol): -1170.613019428
Atomization energy at 298.15 K (kcal/mol): -1176.953997873
Atomization enthalpy at 298.15 K (kcal/mol): -1183.471933856
Atomization free energy at 298.15 K (kcal/mol): -1089.8438260021