Molecule SMILES: CCC1(C#N)C2CC1C2
Rotational constants A, B, C (GHz): 2.28125, 1.67454, 1.15544
Dipole moment mu (Debye): 3.9934
Isotropic polarizability alpha (Bohr^3): 83.38
HOMO energy (Hartree): -0.2972
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1128.4533
Zero-point vibrational energy (Hartree): 0.171867
Internal energy at 0 K (Hartree): -365.979802
Internal energy at 298.15 K (Hartree): -365.97139
Enthalpy at 298.15 K (Hartree): -365.970446
Free energy at 298.15 K (Hartree): -366.012821
Heat capacity at 298.15 K (cal/mol K): 32.578
Atomization energy at 0 K (kcal/mol): -1957.051223858
Atomization energy at 298.15 K (kcal/mol): -1969.548693102
Atomization enthalpy at 298.15 K (kcal/mol): -1980.810597125
Atomization free energy at 298.15 K (kcal/mol): -1821.778481219