Molecule SMILES: OC1CC2CN2C1
Rotational constants A, B, C (GHz): 4.38149, 2.64601, 2.4594
Dipole moment mu (Debye): 1.4713
Isotropic polarizability alpha (Bohr^3): 59.46
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 634.4419
Zero-point vibrational energy (Hartree): 0.138896
Internal energy at 0 K (Hartree): -325.754267
Internal energy at 298.15 K (Hartree): -325.748166
Enthalpy at 298.15 K (Hartree): -325.747222
Free energy at 298.15 K (Hartree): -325.783787
Heat capacity at 298.15 K (cal/mol K): 24.159
Atomization energy at 0 K (kcal/mol): -1486.8888505901
Atomization energy at 298.15 K (kcal/mol): -1497.28039963
Atomization enthalpy at 298.15 K (kcal/mol): -1506.171574651
Atomization free energy at 298.15 K (kcal/mol): -1380.78962887