Molecule SMILES: O=CCC1OC1CC#C
Rotational constants A, B, C (GHz): 5.83261, 0.64054, 0.62569
Dipole moment mu (Debye): 2.6286
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0308
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1737.366
Zero-point vibrational energy (Hartree): 0.131972
Internal energy at 0 K (Hartree): -421.774408
Internal energy at 298.15 K (Hartree): -421.764732
Enthalpy at 298.15 K (Hartree): -421.763787
Free energy at 298.15 K (Hartree): -421.810757
Heat capacity at 298.15 K (cal/mol K): 33.561
Atomization energy at 0 K (kcal/mol): -1704.1023459581
Atomization energy at 298.15 K (kcal/mol): -1713.140358085
Atomization enthalpy at 298.15 K (kcal/mol): -1722.622646584
Atomization free energy at 298.15 K (kcal/mol): -1590.771710522