Molecule SMILES: CN1CC1C1=NON=C1
Rotational constants A, B, C (GHz): 3.94372, 1.11889, 1.06148
Dipole moment mu (Debye): 2.3485
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.1922
Electronic spatial extent r2 (Bohr^2): 1156.3869
Zero-point vibrational energy (Hartree): 0.124605
Internal energy at 0 K (Hartree): -433.990132
Internal energy at 298.15 K (Hartree): -433.982418
Enthalpy at 298.15 K (Hartree): -433.981474
Free energy at 298.15 K (Hartree): -434.023141
Heat capacity at 298.15 K (cal/mol K): 28.32
Atomization energy at 0 K (kcal/mol): -1529.991816291
Atomization energy at 298.15 K (kcal/mol): -1539.371193314
Atomization enthalpy at 298.15 K (kcal/mol): -1548.261113317
Atomization free energy at 298.15 K (kcal/mol): -1420.582484596