Molecule SMILES: C(c1c(nn[nH]1)N)O
Rotational constants A, B, C (GHz): 3.52602, 1.79777, 1.21286
Dipole moment mu (Debye): 5.1609
Isotropic polarizability alpha (Bohr^3): 60.51
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 929.8918
Zero-point vibrational energy (Hartree): 0.108809
Internal energy at 0 K (Hartree): -412.026623
Internal energy at 298.15 K (Hartree): -412.018893
Enthalpy at 298.15 K (Hartree): -412.017949
Free energy at 298.15 K (Hartree): -412.059228
Heat capacity at 298.15 K (cal/mol K): 27.377
Atomization energy at 0 K (kcal/mol): -1308.134126814
Atomization energy at 298.15 K (kcal/mol): -1315.725103187
Atomization enthalpy at 298.15 K (kcal/mol): -1323.429658689
Atomization free energy at 298.15 K (kcal/mol): -1213.975773855