Molecule SMILES: CC(C#N)C1(C)CC1C
Rotational constants A, B, C (GHz): 1.9938, 1.35554, 1.11219
Dipole moment mu (Debye): 3.8504
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1264.6667
Zero-point vibrational energy (Hartree): 0.192525
Internal energy at 0 K (Hartree): -367.229359
Internal energy at 298.15 K (Hartree): -367.218969
Enthalpy at 298.15 K (Hartree): -367.218024
Free energy at 298.15 K (Hartree): -367.264423
Heat capacity at 298.15 K (cal/mol K): 38.448
Atomization energy at 0 K (kcal/mol): -2113.307867457
Atomization energy at 298.15 K (kcal/mol): -2126.3412293871
Atomization enthalpy at 298.15 K (kcal/mol): -2138.788497911
Atomization free energy at 298.15 K (kcal/mol): -1965.947418951