Molecule SMILES: CC1C(CC#N)C1(C)C
Rotational constants A, B, C (GHz): 2.6902, 0.98311, 0.90646
Dipole moment mu (Debye): 4.1932
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1426.2861
Zero-point vibrational energy (Hartree): 0.192197
Internal energy at 0 K (Hartree): -367.228841
Internal energy at 298.15 K (Hartree): -367.218269
Enthalpy at 298.15 K (Hartree): -367.217325
Free energy at 298.15 K (Hartree): -367.264513
Heat capacity at 298.15 K (cal/mol K): 38.57
Atomization energy at 0 K (kcal/mol): -2112.982817795
Atomization energy at 298.15 K (kcal/mol): -2125.9019730871
Atomization enthalpy at 298.15 K (kcal/mol): -2138.34986912
Atomization free energy at 298.15 K (kcal/mol): -1966.0038947611