Molecule SMILES: CC1CC2(CC2)C1C#N
Rotational constants A, B, C (GHz): 2.06301, 1.66203, 1.11543
Dipole moment mu (Debye): 3.9827
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1162.5594
Zero-point vibrational energy (Hartree): 0.170851
Internal energy at 0 K (Hartree): -366.01078
Internal energy at 298.15 K (Hartree): -366.001877
Enthalpy at 298.15 K (Hartree): -366.000933
Free energy at 298.15 K (Hartree): -366.044579
Heat capacity at 298.15 K (cal/mol K): 33.767
Atomization energy at 0 K (kcal/mol): -1976.4901976601
Atomization energy at 298.15 K (kcal/mol): -1988.6795599851
Atomization enthalpy at 298.15 K (kcal/mol): -1999.941464008
Atomization free energy at 298.15 K (kcal/mol): -1841.7069120411