Molecule SMILES: c1[nH]c(c(n1)N)O
Rotational constants A, B, C (GHz): 3.85467, 3.4526, 1.83893
Dipole moment mu (Debye): 1.4602
Isotropic polarizability alpha (Bohr^3): 51.67
HOMO energy (Hartree): -0.1938
LUMO energy (Hartree): 0.0447
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 636.6865
Zero-point vibrational energy (Hartree): 0.092694
Internal energy at 0 K (Hartree): -356.722498
Internal energy at 298.15 K (Hartree): -356.716277
Enthalpy at 298.15 K (Hartree): -356.715333
Free energy at 298.15 K (Hartree): -356.752206
Heat capacity at 298.15 K (cal/mol K): 23.334
Atomization energy at 0 K (kcal/mol): -1170.087794395
Atomization energy at 298.15 K (kcal/mol): -1176.848576361
Atomization enthalpy at 298.15 K (kcal/mol): -1183.367767362
Atomization free energy at 298.15 K (kcal/mol): -1090.232254073