Molecule SMILES: C#CC#CC12CCC1O2
Rotational constants A, B, C (GHz): 6.30911, 0.7235, 0.68958
Dipole moment mu (Debye): 1.9508
Isotropic polarizability alpha (Bohr^3): 93.36
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1592.2764
Zero-point vibrational energy (Hartree): 0.110517
Internal energy at 0 K (Hartree): -383.396486
Internal energy at 298.15 K (Hartree): -383.388239
Enthalpy at 298.15 K (Hartree): -383.387295
Free energy at 298.15 K (Hartree): -383.429672
Heat capacity at 298.15 K (cal/mol K): 30.943
Atomization energy at 0 K (kcal/mol): -1603.971362337
Atomization energy at 298.15 K (kcal/mol): -1612.1296068461
Atomization enthalpy at 298.15 K (kcal/mol): -1620.426530844
Atomization free energy at 298.15 K (kcal/mol): -1502.2829013781