Molecule SMILES: CC(C#N)C1C2CCN12
Rotational constants A, B, C (GHz): 2.82406, 1.24872, 1.0376
Dipole moment mu (Debye): 4.9429
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1208.6632
Zero-point vibrational energy (Hartree): 0.159876
Internal energy at 0 K (Hartree): -382.036169
Internal energy at 298.15 K (Hartree): -382.027527
Enthalpy at 298.15 K (Hartree): -382.026583
Free energy at 298.15 K (Hartree): -382.07004
Heat capacity at 298.15 K (cal/mol K): 32.193
Atomization energy at 0 K (kcal/mol): -1843.817852317
Atomization energy at 298.15 K (kcal/mol): -1855.2818142381
Atomization enthalpy at 298.15 K (kcal/mol): -1865.950722256
Atomization free energy at 298.15 K (kcal/mol): -1715.457121313