Molecule SMILES: C1CC1CC#N
Rotational constants A, B, C (GHz): 10.97625, 1.97735, 1.8089
Dipole moment mu (Debye): 4.0027
Isotropic polarizability alpha (Bohr^3): 53.78
HOMO energy (Hartree): -0.3029
LUMO energy (Hartree): 0.0346
HOMO-LUMO gap (Hartree): 0.3375
Electronic spatial extent r2 (Bohr^2): 669.5084
Zero-point vibrational energy (Hartree): 0.108659
Internal energy at 0 K (Hartree): -249.358446
Internal energy at 298.15 K (Hartree): -249.352356
Enthalpy at 298.15 K (Hartree): -249.351412
Free energy at 298.15 K (Hartree): -249.388285
Heat capacity at 298.15 K (cal/mol K): 21.499
Atomization energy at 0 K (kcal/mol): -1279.374134326
Atomization energy at 298.15 K (kcal/mol): -1287.106927733
Atomization enthalpy at 298.15 K (kcal/mol): -1294.219742248
Atomization free energy at 298.15 K (kcal/mol): -1196.229191826