Molecule SMILES: CC1C(C#N)C1N1CC1
Rotational constants A, B, C (GHz): 2.29248, 1.36021, 1.06201
Dipole moment mu (Debye): 4.9459
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1212.3499
Zero-point vibrational energy (Hartree): 0.15877
Internal energy at 0 K (Hartree): -382.040974
Internal energy at 298.15 K (Hartree): -382.031878
Enthalpy at 298.15 K (Hartree): -382.030933
Free energy at 298.15 K (Hartree): -382.075291
Heat capacity at 298.15 K (cal/mol K): 33.223
Atomization energy at 0 K (kcal/mol): -1846.833033062
Atomization energy at 298.15 K (kcal/mol): -1858.0121058971
Atomization enthalpy at 298.15 K (kcal/mol): -1868.680386406
Atomization free energy at 298.15 K (kcal/mol): -1718.752171072