Molecule SMILES: CC1CCN1CC#N
Rotational constants A, B, C (GHz): 4.42189, 1.27126, 1.06935
Dipole moment mu (Debye): 4.6231
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1110.8735
Zero-point vibrational energy (Hartree): 0.153841
Internal energy at 0 K (Hartree): -343.972868
Internal energy at 298.15 K (Hartree): -343.964574
Enthalpy at 298.15 K (Hartree): -343.96363
Free energy at 298.15 K (Hartree): -344.005958
Heat capacity at 298.15 K (cal/mol K): 30.037
Atomization energy at 0 K (kcal/mol): -1707.943956056
Atomization energy at 298.15 K (kcal/mol): -1718.7371108561
Atomization enthalpy at 298.15 K (kcal/mol): -1728.813650378
Atomization free energy at 298.15 K (kcal/mol): -1588.2202589281