Molecule SMILES: CCC(CC#N)C1CN1
Rotational constants A, B, C (GHz): 2.05902, 1.15119, 0.80495
Dipole moment mu (Debye): 2.6094
Isotropic polarizability alpha (Bohr^3): 82.97
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1451.9219
Zero-point vibrational energy (Hartree): 0.182467
Internal energy at 0 K (Hartree): -383.259819
Internal energy at 298.15 K (Hartree): -383.249845
Enthalpy at 298.15 K (Hartree): -383.248901
Free energy at 298.15 K (Hartree): -383.295815
Heat capacity at 298.15 K (cal/mol K): 35.794
Atomization energy at 0 K (kcal/mol): -1983.817620253
Atomization energy at 298.15 K (kcal/mol): -1996.2228456741
Atomization enthalpy at 298.15 K (kcal/mol): -2008.077745702
Atomization free energy at 298.15 K (kcal/mol): -1843.4193841021