Molecule SMILES: C(c1c(n[nH]n1)N)O
Rotational constants A, B, C (GHz): 3.51993, 1.9182, 1.31412
Dipole moment mu (Debye): 1.4749
Isotropic polarizability alpha (Bohr^3): 59.61
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 879.4122
Zero-point vibrational energy (Hartree): 0.109938
Internal energy at 0 K (Hartree): -412.038009
Internal energy at 298.15 K (Hartree): -412.030658
Enthalpy at 298.15 K (Hartree): -412.029714
Free energy at 298.15 K (Hartree): -412.069579
Heat capacity at 298.15 K (cal/mol K): 27.158
Atomization energy at 0 K (kcal/mol): -1315.278944288
Atomization energy at 298.15 K (kcal/mol): -1323.107746572
Atomization enthalpy at 298.15 K (kcal/mol): -1330.812302074
Atomization free energy at 298.15 K (kcal/mol): -1220.471119514