Molecule SMILES: c1c(c(no1)O)C(=N)N
Rotational constants A, B, C (GHz): 2.87632, 1.54391, 1.0057
Dipole moment mu (Debye): 7.1338
Isotropic polarizability alpha (Bohr^3): 66.68
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1080.8119
Zero-point vibrational energy (Hartree): 0.102274
Internal energy at 0 K (Hartree): -470.014906
Internal energy at 298.15 K (Hartree): -470.007406
Enthalpy at 298.15 K (Hartree): -470.006462
Free energy at 298.15 K (Hartree): -470.047001
Heat capacity at 298.15 K (cal/mol K): 28.688
Atomization energy at 0 K (kcal/mol): -1409.204491408
Atomization energy at 298.15 K (kcal/mol): -1416.94042236
Atomization enthalpy at 298.15 K (kcal/mol): -1424.644350353
Atomization free energy at 298.15 K (kcal/mol): -1312.336554587