Molecule SMILES: O=C1CC2(CN12)C#N
Rotational constants A, B, C (GHz): 5.51033, 1.48606, 1.35123
Dipole moment mu (Debye): 3.3901
Isotropic polarizability alpha (Bohr^3): 60.55
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 864.0529
Zero-point vibrational energy (Hartree): 0.083823
Internal energy at 0 K (Hartree): -377.508584
Internal energy at 298.15 K (Hartree): -377.502019
Enthalpy at 298.15 K (Hartree): -377.501075
Free energy at 298.15 K (Hartree): -377.539439
Heat capacity at 298.15 K (cal/mol K): 24.174
Atomization energy at 0 K (kcal/mol): -1280.953574479
Atomization energy at 298.15 K (kcal/mol): -1287.499748367
Atomization enthalpy at 298.15 K (kcal/mol): -1294.018311859
Atomization free energy at 298.15 K (kcal/mol): -1199.6842563801