Molecule SMILES: CC(C#N)C12CC(C1)C2
Rotational constants A, B, C (GHz): 2.81156, 1.31433, 1.08057
Dipole moment mu (Debye): 3.9011
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2999
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 1183.5506
Zero-point vibrational energy (Hartree): 0.171791
Internal energy at 0 K (Hartree): -365.986213
Internal energy at 298.15 K (Hartree): -365.977735
Enthalpy at 298.15 K (Hartree): -365.976791
Free energy at 298.15 K (Hartree): -366.019646
Heat capacity at 298.15 K (cal/mol K): 32.452
Atomization energy at 0 K (kcal/mol): -1961.074184057
Atomization energy at 298.15 K (kcal/mol): -1973.530237707
Atomization enthalpy at 298.15 K (kcal/mol): -1984.79214173
Atomization free energy at 298.15 K (kcal/mol): -1826.061230144