Molecule SMILES: O=CC#CCCC1CO1
Rotational constants A, B, C (GHz): 9.23483, 0.45741, 0.45089
Dipole moment mu (Debye): 4.3507
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0595
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 2300.334
Zero-point vibrational energy (Hartree): 0.133275
Internal energy at 0 K (Hartree): -421.780365
Internal energy at 298.15 K (Hartree): -421.770574
Enthalpy at 298.15 K (Hartree): -421.76963
Free energy at 298.15 K (Hartree): -421.818356
Heat capacity at 298.15 K (cal/mol K): 32.491
Atomization energy at 0 K (kcal/mol): -1707.8404170711
Atomization energy at 298.15 K (kcal/mol): -1716.806265663
Atomization enthalpy at 298.15 K (kcal/mol): -1726.289181671
Atomization free energy at 298.15 K (kcal/mol): -1595.5401514131