Molecule SMILES: C#CC#CC1CC2OC12
Rotational constants A, B, C (GHz): 5.42408, 0.75201, 0.71932
Dipole moment mu (Debye): 2.3996
Isotropic polarizability alpha (Bohr^3): 88.76
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0152
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1538.4429
Zero-point vibrational energy (Hartree): 0.110939
Internal energy at 0 K (Hartree): -383.39063
Internal energy at 298.15 K (Hartree): -383.382519
Enthalpy at 298.15 K (Hartree): -383.381575
Free energy at 298.15 K (Hartree): -383.423877
Heat capacity at 298.15 K (cal/mol K): 30.328
Atomization energy at 0 K (kcal/mol): -1600.2966696331
Atomization energy at 298.15 K (kcal/mol): -1608.5402553661
Atomization enthalpy at 298.15 K (kcal/mol): -1616.837179364
Atomization free energy at 298.15 K (kcal/mol): -1498.6464867231