Molecule SMILES: CN(C)c1c(nn[nH]1)O
Rotational constants A, B, C (GHz): 2.68916, 1.39499, 1.11152
Dipole moment mu (Debye): 3.2424
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1129.7994
Zero-point vibrational energy (Hartree): 0.136306
Internal energy at 0 K (Hartree): -451.30493
Internal energy at 298.15 K (Hartree): -451.295983
Enthalpy at 298.15 K (Hartree): -451.295039
Free energy at 298.15 K (Hartree): -451.340095
Heat capacity at 298.15 K (cal/mol K): 32.122
Atomization energy at 0 K (kcal/mol): -1578.5836032151
Atomization energy at 298.15 K (kcal/mol): -1588.077186876
Atomization enthalpy at 298.15 K (kcal/mol): -1597.560102884
Atomization free energy at 298.15 K (kcal/mol): -1463.533593119