Molecule SMILES: CCC(CC1CN1)C#N
Rotational constants A, B, C (GHz): 3.11694, 0.92123, 0.75572
Dipole moment mu (Debye): 4.6327
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1553.2797
Zero-point vibrational energy (Hartree): 0.182486
Internal energy at 0 K (Hartree): -383.265046
Internal energy at 298.15 K (Hartree): -383.255093
Enthalpy at 298.15 K (Hartree): -383.254149
Free energy at 298.15 K (Hartree): -383.30064
Heat capacity at 298.15 K (cal/mol K): 35.74
Atomization energy at 0 K (kcal/mol): -1987.097609796
Atomization energy at 298.15 K (kcal/mol): -1999.5160129061
Atomization enthalpy at 298.15 K (kcal/mol): -2011.370912934
Atomization free energy at 298.15 K (kcal/mol): -1846.4471150271