Molecule SMILES: c1c(c([nH]n1)O)NC=N
Rotational constants A, B, C (GHz): 3.1504, 1.26497, 0.90535
Dipole moment mu (Debye): 4.6683
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.1964
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1202.2575
Zero-point vibrational energy (Hartree): 0.114416
Internal energy at 0 K (Hartree): -450.13311
Internal energy at 298.15 K (Hartree): -450.124698
Enthalpy at 298.15 K (Hartree): -450.123754
Free energy at 298.15 K (Hartree): -450.166532
Heat capacity at 298.15 K (cal/mol K): 30.57
Atomization energy at 0 K (kcal/mol): -1471.107626749
Atomization energy at 298.15 K (kcal/mol): -1479.1598222371
Atomization enthalpy at 298.15 K (kcal/mol): -1487.456746235
Atomization free energy at 298.15 K (kcal/mol): -1368.334830238