Molecule SMILES: CC1C2C1C1(CN21)C#C
Rotational constants A, B, C (GHz): 3.96466, 1.14074, 1.00472
Dipole moment mu (Debye): 1.8125
Isotropic polarizability alpha (Bohr^3): 84.17
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1223.5148
Zero-point vibrational energy (Hartree): 0.146015
Internal energy at 0 K (Hartree): -364.690182
Internal energy at 298.15 K (Hartree): -364.681913
Enthalpy at 298.15 K (Hartree): -364.680968
Free energy at 298.15 K (Hartree): -364.722557
Heat capacity at 298.15 K (cal/mol K): 32.729
Atomization energy at 0 K (kcal/mol): -1775.6546871921
Atomization energy at 298.15 K (kcal/mol): -1786.4647847351
Atomization enthalpy at 298.15 K (kcal/mol): -1796.540069239
Atomization free energy at 298.15 K (kcal/mol): -1653.3487905291