Molecule SMILES: CC1=C(C#N)C2CC1C2
Rotational constants A, B, C (GHz): 2.62548, 1.50351, 1.12691
Dipole moment mu (Debye): 4.8606
Isotropic polarizability alpha (Bohr^3): 85.57
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.198
Electronic spatial extent r2 (Bohr^2): 1117.2882
Zero-point vibrational energy (Hartree): 0.149296
Internal energy at 0 K (Hartree): -364.813946
Internal energy at 298.15 K (Hartree): -364.806145
Enthalpy at 298.15 K (Hartree): -364.805201
Free energy at 298.15 K (Hartree): -364.846257
Heat capacity at 298.15 K (cal/mol K): 30.123
Atomization energy at 0 K (kcal/mol): -1853.317711068
Atomization energy at 298.15 K (kcal/mol): -1864.4214828231
Atomization enthalpy at 298.15 K (kcal/mol): -1874.497394836
Atomization free energy at 298.15 K (kcal/mol): -1730.971653829