Molecule SMILES: O=C1CC2(CC1C2)C#C
Rotational constants A, B, C (GHz): 4.00217, 1.20922, 1.08888
Dipole moment mu (Debye): 2.6142
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1115.0044
Zero-point vibrational energy (Hartree): 0.136183
Internal energy at 0 K (Hartree): -384.667655
Internal energy at 298.15 K (Hartree): -384.660106
Enthalpy at 298.15 K (Hartree): -384.659162
Free energy at 298.15 K (Hartree): -384.699509
Heat capacity at 298.15 K (cal/mol K): 30.261
Atomization energy at 0 K (kcal/mol): -1773.7897304441
Atomization energy at 298.15 K (kcal/mol): -1784.1630817231
Atomization enthalpy at 298.15 K (kcal/mol): -1793.645997731
Atomization free energy at 298.15 K (kcal/mol): -1657.894465725