Molecule SMILES: CN(C)c1c([nH]nn1)O
Rotational constants A, B, C (GHz): 2.65347, 1.3688, 1.10266
Dipole moment mu (Debye): 3.3819
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0107
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1144.6527
Zero-point vibrational energy (Hartree): 0.136305
Internal energy at 0 K (Hartree): -451.304466
Internal energy at 298.15 K (Hartree): -451.29566
Enthalpy at 298.15 K (Hartree): -451.294715
Free energy at 298.15 K (Hartree): -451.338289
Heat capacity at 298.15 K (cal/mol K): 32.058
Atomization energy at 0 K (kcal/mol): -1578.292439039
Atomization energy at 298.15 K (kcal/mol): -1587.874501469
Atomization enthalpy at 298.15 K (kcal/mol): -1597.356789968
Atomization free energy at 298.15 K (kcal/mol): -1462.400311865