Molecule SMILES: CC1(CC#N)C2CCN12
Rotational constants A, B, C (GHz): 3.86407, 1.04195, 1.02892
Dipole moment mu (Debye): 5.0152
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1237.8274
Zero-point vibrational energy (Hartree): 0.159475
Internal energy at 0 K (Hartree): -382.042245
Internal energy at 298.15 K (Hartree): -382.033629
Enthalpy at 298.15 K (Hartree): -382.032685
Free energy at 298.15 K (Hartree): -382.075608
Heat capacity at 298.15 K (cal/mol K): 32.597
Atomization energy at 0 K (kcal/mol): -1847.630597001
Atomization energy at 298.15 K (kcal/mol): -1859.1108741561
Atomization enthalpy at 298.15 K (kcal/mol): -1869.779782174
Atomization free energy at 298.15 K (kcal/mol): -1718.951091425