Molecule SMILES: CC(C#N)C1(C)CCC1
Rotational constants A, B, C (GHz): 2.52983, 1.2219, 1.05803
Dipole moment mu (Debye): 3.9711
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2969
LUMO energy (Hartree): 0.0362
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1265.9905
Zero-point vibrational energy (Hartree): 0.19351
Internal energy at 0 K (Hartree): -367.229861
Internal energy at 298.15 K (Hartree): -367.220059
Enthalpy at 298.15 K (Hartree): -367.219115
Free energy at 298.15 K (Hartree): -367.264283
Heat capacity at 298.15 K (cal/mol K): 36.869
Atomization energy at 0 K (kcal/mol): -2113.622876975
Atomization energy at 298.15 K (kcal/mol): -2127.025214197
Atomization enthalpy at 298.15 K (kcal/mol): -2139.47311023
Atomization free energy at 298.15 K (kcal/mol): -1965.859567691