Molecule SMILES: CCC1(CC1)NCC#N
Rotational constants A, B, C (GHz): 2.60153, 0.93667, 0.78012
Dipole moment mu (Debye): 4.1628
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1523.0437
Zero-point vibrational energy (Hartree): 0.181549
Internal energy at 0 K (Hartree): -383.261049
Internal energy at 298.15 K (Hartree): -383.250994
Enthalpy at 298.15 K (Hartree): -383.25005
Free energy at 298.15 K (Hartree): -383.296837
Heat capacity at 298.15 K (cal/mol K): 36.642
Atomization energy at 0 K (kcal/mol): -1984.589456323
Atomization energy at 298.15 K (kcal/mol): -1996.9438535151
Atomization enthalpy at 298.15 K (kcal/mol): -2008.798753543
Atomization free energy at 298.15 K (kcal/mol): -1844.0606983