Molecule SMILES: CC#CC1C(C)C2CN12
Rotational constants A, B, C (GHz): 2.85293, 1.08152, 0.93279
Dipole moment mu (Debye): 1.8999
Isotropic polarizability alpha (Bohr^3): 87.65
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1365.2071
Zero-point vibrational energy (Hartree): 0.169875
Internal energy at 0 K (Hartree): -365.945023
Internal energy at 298.15 K (Hartree): -365.935441
Enthalpy at 298.15 K (Hartree): -365.934497
Free energy at 298.15 K (Hartree): -365.980886
Heat capacity at 298.15 K (cal/mol K): 34.567
Atomization energy at 0 K (kcal/mol): -1935.2270883471
Atomization energy at 298.15 K (kcal/mol): -1946.9903720611
Atomization enthalpy at 298.15 K (kcal/mol): -1958.252276084
Atomization free energy at 298.15 K (kcal/mol): -1801.7389813041