Molecule SMILES: CN(C)c1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 2.6713, 1.53297, 1.01124
Dipole moment mu (Debye): 0.4544
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.1914
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1147.7953
Zero-point vibrational energy (Hartree): 0.136556
Internal energy at 0 K (Hartree): -451.315816
Internal energy at 298.15 K (Hartree): -451.306701
Enthalpy at 298.15 K (Hartree): -451.305757
Free energy at 298.15 K (Hartree): -451.349627
Heat capacity at 298.15 K (cal/mol K): 32.723
Atomization energy at 0 K (kcal/mol): -1585.414666189
Atomization energy at 298.15 K (kcal/mol): -1594.802828338
Atomization enthalpy at 298.15 K (kcal/mol): -1604.2857443461
Atomization free energy at 298.15 K (kcal/mol): -1469.515008907