Molecule SMILES: CC1(NC1C#N)C1CC1
Rotational constants A, B, C (GHz): 2.96834, 1.08409, 1.02841
Dipole moment mu (Debye): 5.1829
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1258.9763
Zero-point vibrational energy (Hartree): 0.15894
Internal energy at 0 K (Hartree): -382.047765
Internal energy at 298.15 K (Hartree): -382.038685
Enthalpy at 298.15 K (Hartree): -382.037741
Free energy at 298.15 K (Hartree): -382.081923
Heat capacity at 298.15 K (cal/mol K): 33.789
Atomization energy at 0 K (kcal/mol): -1851.094446681
Atomization energy at 298.15 K (kcal/mol): -1862.28355966
Atomization enthalpy at 298.15 K (kcal/mol): -1872.952467678
Atomization free energy at 298.15 K (kcal/mol): -1722.91381076