Molecule SMILES: CN1C2CC1(C2)C#C
Rotational constants A, B, C (GHz): 3.26101, 1.95533, 1.53243
Dipole moment mu (Debye): 1.1219
Isotropic polarizability alpha (Bohr^3): 76.47
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 884.3169
Zero-point vibrational energy (Hartree): 0.141306
Internal energy at 0 K (Hartree): -326.613041
Internal energy at 298.15 K (Hartree): -326.605575
Enthalpy at 298.15 K (Hartree): -326.604631
Free energy at 298.15 K (Hartree): -326.644379
Heat capacity at 298.15 K (cal/mol K): 29.341
Atomization energy at 0 K (kcal/mol): -1631.096066371
Atomization energy at 298.15 K (kcal/mol): -1641.520873388
Atomization enthalpy at 298.15 K (kcal/mol): -1651.004416905
Atomization free energy at 298.15 K (kcal/mol): -1517.26656128