Molecule SMILES: CN1CC11C2NC2C1O
Rotational constants A, B, C (GHz): 2.56746, 1.52507, 1.31301
Dipole moment mu (Debye): 3.5331
Isotropic polarizability alpha (Bohr^3): 75.93
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1063.1581
Zero-point vibrational energy (Hartree): 0.159064
Internal energy at 0 K (Hartree): -419.118912
Internal energy at 298.15 K (Hartree): -419.110448
Enthalpy at 298.15 K (Hartree): -419.109503
Free energy at 298.15 K (Hartree): -419.151843
Heat capacity at 298.15 K (cal/mol K): 32.609
Atomization energy at 0 K (kcal/mol): -1759.063976741
Atomization energy at 298.15 K (kcal/mol): -1770.6390077551
Atomization enthalpy at 298.15 K (kcal/mol): -1781.307288264
Atomization free energy at 298.15 K (kcal/mol): -1629.857363605