Molecule SMILES: CC#CC#CC1(CC1)O
Rotational constants A, B, C (GHz): 5.83439, 0.54725, 0.52332
Dipole moment mu (Debye): 1.6369
Isotropic polarizability alpha (Bohr^3): 100.37
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 2115.5673
Zero-point vibrational energy (Hartree): 0.133233
Internal energy at 0 K (Hartree): -384.631439
Internal energy at 298.15 K (Hartree): -384.621453
Enthalpy at 298.15 K (Hartree): -384.620509
Free energy at 298.15 K (Hartree): -384.668401
Heat capacity at 298.15 K (cal/mol K): 35.127
Atomization energy at 0 K (kcal/mol): -1751.0638645001
Atomization energy at 298.15 K (kcal/mol): -1759.9079763461
Atomization enthalpy at 298.15 K (kcal/mol): -1769.390892354
Atomization free energy at 298.15 K (kcal/mol): -1638.3739157531