Molecule SMILES: Cc1c(nc([nH]1)O)NC
Rotational constants A, B, C (GHz): 2.24081, 1.43384, 0.89388
Dipole moment mu (Debye): 1.8368
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.1626
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1290.4417
Zero-point vibrational energy (Hartree): 0.147872
Internal energy at 0 K (Hartree): -435.307917
Internal energy at 298.15 K (Hartree): -435.298257
Enthalpy at 298.15 K (Hartree): -435.297313
Free energy at 298.15 K (Hartree): -435.342773
Heat capacity at 298.15 K (cal/mol K): 34.62
Atomization energy at 0 K (kcal/mol): -1729.062143942
Atomization energy at 298.15 K (kcal/mol): -1738.997493939
Atomization enthalpy at 298.15 K (kcal/mol): -1749.073405952
Atomization free energy at 298.15 K (kcal/mol): -1607.440859598