Molecule SMILES: OC1C2CC1(C2)C#C
Rotational constants A, B, C (GHz): 3.24938, 1.87803, 1.48315
Dipole moment mu (Debye): 1.4885
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 882.6074
Zero-point vibrational energy (Hartree): 0.130037
Internal energy at 0 K (Hartree): -346.517104
Internal energy at 298.15 K (Hartree): -346.509838
Enthalpy at 298.15 K (Hartree): -346.508894
Free energy at 298.15 K (Hartree): -346.548255
Heat capacity at 298.15 K (cal/mol K): 28.712
Atomization energy at 0 K (kcal/mol): -1583.1656739331
Atomization energy at 298.15 K (kcal/mol): -1592.8274300061
Atomization enthalpy at 298.15 K (kcal/mol): -1601.717977518
Atomization free energy at 298.15 K (kcal/mol): -1475.956388792