Molecule SMILES: CCC1(C)CC(N1)C#N
Rotational constants A, B, C (GHz): 3.62348, 0.90751, 0.85566
Dipole moment mu (Debye): 5.0867
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0196
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1442.0076
Zero-point vibrational energy (Hartree): 0.181903
Internal energy at 0 K (Hartree): -383.273053
Internal energy at 298.15 K (Hartree): -383.263318
Enthalpy at 298.15 K (Hartree): -383.262374
Free energy at 298.15 K (Hartree): -383.30768
Heat capacity at 298.15 K (cal/mol K): 36.314
Atomization energy at 0 K (kcal/mol): -1992.1220743591
Atomization energy at 298.15 K (kcal/mol): -2004.6772744311
Atomization enthalpy at 298.15 K (kcal/mol): -2016.532174459
Atomization free energy at 298.15 K (kcal/mol): -1850.8647783871