Molecule SMILES: CC#CC#CC1CC1O
Rotational constants A, B, C (GHz): 5.38512, 0.55798, 0.52646
Dipole moment mu (Debye): 1.1807
Isotropic polarizability alpha (Bohr^3): 100.53
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 2092.8544
Zero-point vibrational energy (Hartree): 0.133236
Internal energy at 0 K (Hartree): -384.632088
Internal energy at 298.15 K (Hartree): -384.62186
Enthalpy at 298.15 K (Hartree): -384.620916
Free energy at 298.15 K (Hartree): -384.670391
Heat capacity at 298.15 K (cal/mol K): 34.94
Atomization energy at 0 K (kcal/mol): -1751.4711178411
Atomization energy at 298.15 K (kcal/mol): -1760.1633725091
Atomization enthalpy at 298.15 K (kcal/mol): -1769.646288517
Atomization free energy at 298.15 K (kcal/mol): -1639.6226586631