Molecule SMILES: CN1CC1(CO)C1CN1
Rotational constants A, B, C (GHz): 2.50764, 1.27471, 1.07774
Dipole moment mu (Debye): 1.8804
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1224.8882
Zero-point vibrational energy (Hartree): 0.182436
Internal energy at 0 K (Hartree): -420.337991
Internal energy at 298.15 K (Hartree): -420.328488
Enthalpy at 298.15 K (Hartree): -420.327544
Free energy at 298.15 K (Hartree): -420.372035
Heat capacity at 298.15 K (cal/mol K): 35.71
Atomization energy at 0 K (kcal/mol): -1896.195401038
Atomization energy at 298.15 K (kcal/mol): -1908.895555689
Atomization enthalpy at 298.15 K (kcal/mol): -1920.750455717
Atomization free energy at 298.15 K (kcal/mol): -1754.316243647