Molecule SMILES: c1(c([nH]nc1O)N)O
Rotational constants A, B, C (GHz): 3.46079, 2.04277, 1.29021
Dipole moment mu (Debye): 1.0326
Isotropic polarizability alpha (Bohr^3): 56.58
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 863.6968
Zero-point vibrational energy (Hartree): 0.096046
Internal energy at 0 K (Hartree): -431.923948
Internal energy at 298.15 K (Hartree): -431.915761
Enthalpy at 298.15 K (Hartree): -431.914816
Free energy at 298.15 K (Hartree): -431.956241
Heat capacity at 298.15 K (cal/mol K): 29.073
Atomization energy at 0 K (kcal/mol): -1255.975578734
Atomization energy at 298.15 K (kcal/mol): -1262.39123075
Atomization enthalpy at 298.15 K (kcal/mol): -1269.502162738
Atomization free energy at 298.15 K (kcal/mol): -1168.3590071