Molecule SMILES: CCN1CC(O)C1=NC
Rotational constants A, B, C (GHz): 2.16724, 1.25187, 0.92146
Dipole moment mu (Debye): 2.0019
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1372.7621
Zero-point vibrational energy (Hartree): 0.181014
Internal energy at 0 K (Hartree): -420.393142
Internal energy at 298.15 K (Hartree): -420.382593
Enthalpy at 298.15 K (Hartree): -420.381649
Free energy at 298.15 K (Hartree): -420.430048
Heat capacity at 298.15 K (cal/mol K): 36.927
Atomization energy at 0 K (kcal/mol): -1930.8031498971
Atomization energy at 298.15 K (kcal/mol): -1942.846930134
Atomization enthalpy at 298.15 K (kcal/mol): -1954.701830162
Atomization free energy at 298.15 K (kcal/mol): -1790.719923264