Molecule SMILES: OCC#CC#CC1CO1
Rotational constants A, B, C (GHz): 10.10812, 0.42619, 0.42065
Dipole moment mu (Debye): 1.3015
Isotropic polarizability alpha (Bohr^3): 93.24
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 2474.4561
Zero-point vibrational energy (Hartree): 0.110451
Internal energy at 0 K (Hartree): -420.538887
Internal energy at 298.15 K (Hartree): -420.529349
Enthalpy at 298.15 K (Hartree): -420.528405
Free energy at 298.15 K (Hartree): -420.575998
Heat capacity at 298.15 K (cal/mol K): 32.154
Atomization energy at 0 K (kcal/mol): -1556.6534186831
Atomization energy at 298.15 K (kcal/mol): -1564.0009215641
Atomization enthalpy at 298.15 K (kcal/mol): -1572.297845562
Atomization free energy at 298.15 K (kcal/mol): -1457.1719068771