Molecule SMILES: C#CC1C2COC12C#C
Rotational constants A, B, C (GHz): 2.95699, 1.32655, 1.10904
Dipole moment mu (Debye): 1.8735
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1108.17
Zero-point vibrational energy (Hartree): 0.109888
Internal energy at 0 K (Hartree): -383.370978
Internal energy at 298.15 K (Hartree): -383.362739
Enthalpy at 298.15 K (Hartree): -383.361795
Free energy at 298.15 K (Hartree): -383.403659
Heat capacity at 298.15 K (cal/mol K): 31.459
Atomization energy at 0 K (kcal/mol): -1587.964862765
Atomization energy at 298.15 K (kcal/mol): -1596.128127346
Atomization enthalpy at 298.15 K (kcal/mol): -1604.425051344
Atomization free energy at 298.15 K (kcal/mol): -1485.9595097611