Molecule SMILES: OC12CC1C(=CC2)C#C
Rotational constants A, B, C (GHz): 3.90611, 1.12287, 0.98847
Dipole moment mu (Debye): 1.7117
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1204.198
Zero-point vibrational energy (Hartree): 0.134882
Internal energy at 0 K (Hartree): -384.654632
Internal energy at 298.15 K (Hartree): -384.646457
Enthalpy at 298.15 K (Hartree): -384.645512
Free energy at 298.15 K (Hartree): -384.686937
Heat capacity at 298.15 K (cal/mol K): 32.387
Atomization energy at 0 K (kcal/mol): -1765.617680737
Atomization energy at 298.15 K (kcal/mol): -1775.5982113821
Atomization enthalpy at 298.15 K (kcal/mol): -1785.080499881
Atomization free energy at 298.15 K (kcal/mol): -1650.005422577