Molecule SMILES: CC(C#N)C1CC1(C)C
Rotational constants A, B, C (GHz): 2.28609, 1.16044, 0.94325
Dipole moment mu (Debye): 3.9012
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1377.0116
Zero-point vibrational energy (Hartree): 0.192269
Internal energy at 0 K (Hartree): -367.231068
Internal energy at 298.15 K (Hartree): -367.220639
Enthalpy at 298.15 K (Hartree): -367.219695
Free energy at 298.15 K (Hartree): -367.266379
Heat capacity at 298.15 K (cal/mol K): 38.483
Atomization energy at 0 K (kcal/mol): -2114.380280338
Atomization energy at 298.15 K (kcal/mol): -2127.3891694171
Atomization enthalpy at 298.15 K (kcal/mol): -2139.83706545
Atomization free energy at 298.15 K (kcal/mol): -1967.174826555