Molecule SMILES: CN1C2CC2(C)C1C#N
Rotational constants A, B, C (GHz): 2.22208, 1.6581, 1.18634
Dipole moment mu (Debye): 3.5498
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1114.2731
Zero-point vibrational energy (Hartree): 0.158404
Internal energy at 0 K (Hartree): -382.040708
Internal energy at 298.15 K (Hartree): -382.031699
Enthalpy at 298.15 K (Hartree): -382.030755
Free energy at 298.15 K (Hartree): -382.074098
Heat capacity at 298.15 K (cal/mol K): 33.648
Atomization energy at 0 K (kcal/mol): -1846.666115668
Atomization energy at 298.15 K (kcal/mol): -1857.8997817861
Atomization enthalpy at 298.15 K (kcal/mol): -1868.568689804
Atomization free energy at 298.15 K (kcal/mol): -1718.003552835