Molecule SMILES: CC1CC1C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.22033, 1.46402, 1.11615
Dipole moment mu (Debye): 1.9108
Isotropic polarizability alpha (Bohr^3): 84.96
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1188.0817
Zero-point vibrational energy (Hartree): 0.16952
Internal energy at 0 K (Hartree): -365.93512
Internal energy at 298.15 K (Hartree): -365.925775
Enthalpy at 298.15 K (Hartree): -365.924831
Free energy at 298.15 K (Hartree): -365.969136
Heat capacity at 298.15 K (cal/mol K): 35.71
Atomization energy at 0 K (kcal/mol): -1929.01286672
Atomization energy at 298.15 K (kcal/mol): -1940.9248700671
Atomization enthalpy at 298.15 K (kcal/mol): -1952.18677409
Atomization free energy at 298.15 K (kcal/mol): -1794.3657505541