Molecule SMILES: O=C1OCC=CC1C#C
Rotational constants A, B, C (GHz): 2.16291, 1.73854, 1.23954
Dipole moment mu (Debye): 4.2473
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1032.2769
Zero-point vibrational energy (Hartree): 0.111929
Internal energy at 0 K (Hartree): -420.622181
Internal energy at 298.15 K (Hartree): -420.614036
Enthalpy at 298.15 K (Hartree): -420.613092
Free energy at 298.15 K (Hartree): -420.655947
Heat capacity at 298.15 K (cal/mol K): 29.727
Atomization energy at 0 K (kcal/mol): -1608.9211533291
Atomization energy at 298.15 K (kcal/mol): -1617.142776247
Atomization enthalpy at 298.15 K (kcal/mol): -1625.439700245
Atomization free energy at 298.15 K (kcal/mol): -1507.340623918