Molecule SMILES: CC#CC12CC3OC1C23
Rotational constants A, B, C (GHz): 5.36763, 0.88904, 0.8477
Dipole moment mu (Debye): 1.8109
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1399.9509
Zero-point vibrational energy (Hartree): 0.13506
Internal energy at 0 K (Hartree): -384.598309
Internal energy at 298.15 K (Hartree): -384.590137
Enthalpy at 298.15 K (Hartree): -384.589193
Free energy at 298.15 K (Hartree): -384.632694
Heat capacity at 298.15 K (cal/mol K): 30.215
Atomization energy at 0 K (kcal/mol): -1730.27449133
Atomization energy at 298.15 K (kcal/mol): -1740.2569045021
Atomization enthalpy at 298.15 K (kcal/mol): -1749.73982051
Atomization free energy at 298.15 K (kcal/mol): -1615.9674518901