Molecule SMILES: CC1(C)CCC(N1)C#N
Rotational constants A, B, C (GHz): 3.21045, 1.04884, 0.98537
Dipole moment mu (Debye): 4.781
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1310.3749
Zero-point vibrational energy (Hartree): 0.18311
Internal energy at 0 K (Hartree): -383.298034
Internal energy at 298.15 K (Hartree): -383.288639
Enthalpy at 298.15 K (Hartree): -383.287695
Free energy at 298.15 K (Hartree): -383.332651
Heat capacity at 298.15 K (cal/mol K): 35.541
Atomization energy at 0 K (kcal/mol): -2007.797876688
Atomization energy at 298.15 K (kcal/mol): -2020.5664298201
Atomization enthalpy at 298.15 K (kcal/mol): -2032.421329848
Atomization free energy at 298.15 K (kcal/mol): -1866.5343056261