Molecule SMILES: O=CC#CC1CCCO1
Rotational constants A, B, C (GHz): 5.06852, 0.67655, 0.64125
Dipole moment mu (Debye): 3.9755
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1716.494
Zero-point vibrational energy (Hartree): 0.135522
Internal energy at 0 K (Hartree): -421.805923
Internal energy at 298.15 K (Hartree): -421.796976
Enthalpy at 298.15 K (Hartree): -421.796032
Free energy at 298.15 K (Hartree): -421.841868
Heat capacity at 298.15 K (cal/mol K): 30.651
Atomization energy at 0 K (kcal/mol): -1723.8782920931
Atomization energy at 298.15 K (kcal/mol): -1733.373758281
Atomization enthalpy at 298.15 K (kcal/mol): -1742.856674289
Atomization free energy at 298.15 K (kcal/mol): -1610.2941430211