Molecule SMILES: CC1(CC=CC1)C#C
Rotational constants A, B, C (GHz): 3.63621, 1.57343, 1.54096
Dipole moment mu (Debye): 0.6268
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 933.5231
Zero-point vibrational energy (Hartree): 0.153162
Internal energy at 0 K (Hartree): -310.651355
Internal energy at 298.15 K (Hartree): -310.643429
Enthalpy at 298.15 K (Hartree): -310.642485
Free energy at 298.15 K (Hartree): -310.683129
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -1803.7426175411
Atomization energy at 298.15 K (kcal/mol): -1814.7679506711
Atomization enthalpy at 298.15 K (kcal/mol): -1824.844490193
Atomization free energy at 298.15 K (kcal/mol): -1683.8093324071