Molecule SMILES: Cc1c(c([nH]n1)O)NC
Rotational constants A, B, C (GHz): 1.92643, 1.80562, 0.98969
Dipole moment mu (Debye): 2.1189
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1195.2337
Zero-point vibrational energy (Hartree): 0.148354
Internal energy at 0 K (Hartree): -435.279534
Internal energy at 298.15 K (Hartree): -435.270192
Enthalpy at 298.15 K (Hartree): -435.269247
Free energy at 298.15 K (Hartree): -435.313751
Heat capacity at 298.15 K (cal/mol K): 33.912
Atomization energy at 0 K (kcal/mol): -1711.251555995
Atomization energy at 298.15 K (kcal/mol): -1721.386453854
Atomization enthalpy at 298.15 K (kcal/mol): -1731.461738358
Atomization free energy at 298.15 K (kcal/mol): -1589.2292934