Molecule SMILES: CN1CC1C1=CN=CO1
Rotational constants A, B, C (GHz): 3.83344, 1.12167, 1.08649
Dipole moment mu (Debye): 0.765
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1164.7981
Zero-point vibrational energy (Hartree): 0.137164
Internal energy at 0 K (Hartree): -418.002254
Internal energy at 298.15 K (Hartree): -417.994391
Enthalpy at 298.15 K (Hartree): -417.993446
Free energy at 298.15 K (Hartree): -418.035538
Heat capacity at 298.15 K (cal/mol K): 28.966
Atomization energy at 0 K (kcal/mol): -1686.202651733
Atomization energy at 298.15 K (kcal/mol): -1696.3777101681
Atomization enthalpy at 298.15 K (kcal/mol): -1705.859998667
Atomization free energy at 298.15 K (kcal/mol): -1570.588511046