Molecule SMILES: CCC1CC1(N)C#N
Rotational constants A, B, C (GHz): 4.00847, 1.18902, 1.08595
Dipole moment mu (Debye): 5.2512
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1153.6325
Zero-point vibrational energy (Hartree): 0.153143
Internal energy at 0 K (Hartree): -343.982509
Internal energy at 298.15 K (Hartree): -343.973411
Enthalpy at 298.15 K (Hartree): -343.972467
Free energy at 298.15 K (Hartree): -344.016344
Heat capacity at 298.15 K (cal/mol K): 32.782
Atomization energy at 0 K (kcal/mol): -1713.993770325
Atomization energy at 298.15 K (kcal/mol): -1724.2824078891
Atomization enthalpy at 298.15 K (kcal/mol): -1734.358947411
Atomization free energy at 298.15 K (kcal/mol): -1594.7375674021