Molecule SMILES: C#CC1CC2(OC12)C#C
Rotational constants A, B, C (GHz): 6.05038, 0.95836, 0.90541
Dipole moment mu (Debye): 1.9416
Isotropic polarizability alpha (Bohr^3): 80.61
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0099
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1255.8399
Zero-point vibrational energy (Hartree): 0.109616
Internal energy at 0 K (Hartree): -383.377882
Internal energy at 298.15 K (Hartree): -383.369591
Enthalpy at 298.15 K (Hartree): -383.368646
Free energy at 298.15 K (Hartree): -383.410705
Heat capacity at 298.15 K (cal/mol K): 31.571
Atomization energy at 0 K (kcal/mol): -1592.297184901
Atomization energy at 298.15 K (kcal/mol): -1600.4278190141
Atomization enthalpy at 298.15 K (kcal/mol): -1608.724115503
Atomization free energy at 298.15 K (kcal/mol): -1490.3809381751