Molecule SMILES: COC1(CC=CC1)C#C
Rotational constants A, B, C (GHz): 2.4114, 1.43778, 1.18813
Dipole moment mu (Debye): 0.8761
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0256
HOMO-LUMO gap (Hartree): 0.2675
Electronic spatial extent r2 (Bohr^2): 1140.2487
Zero-point vibrational energy (Hartree): 0.157293
Internal energy at 0 K (Hartree): -385.853133
Internal energy at 298.15 K (Hartree): -385.843976
Enthalpy at 298.15 K (Hartree): -385.843032
Free energy at 298.15 K (Hartree): -385.887102
Heat capacity at 298.15 K (cal/mol K): 34.424
Atomization energy at 0 K (kcal/mol): -1889.8362248321
Atomization energy at 298.15 K (kcal/mol): -1900.9776471271
Atomization enthalpy at 298.15 K (kcal/mol): -1911.646555145
Atomization free energy at 298.15 K (kcal/mol): -1761.8971798761