Molecule SMILES: CC1CCN2CC12C#C
Rotational constants A, B, C (GHz): 2.37407, 1.58755, 1.16983
Dipole moment mu (Debye): 1.8104
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1131.1335
Zero-point vibrational energy (Hartree): 0.171079
Internal energy at 0 K (Hartree): -365.968704
Internal energy at 298.15 K (Hartree): -365.96013
Enthalpy at 298.15 K (Hartree): -365.959186
Free energy at 298.15 K (Hartree): -366.001415
Heat capacity at 298.15 K (cal/mol K): 33.91
Atomization energy at 0 K (kcal/mol): -1950.087128976
Atomization energy at 298.15 K (kcal/mol): -1962.482941762
Atomization enthalpy at 298.15 K (kcal/mol): -1973.744845785
Atomization free energy at 298.15 K (kcal/mol): -1814.6211135651