Molecule SMILES: O=C1C(OC11CC1)C#C
Rotational constants A, B, C (GHz): 3.19761, 1.23186, 1.04759
Dipole moment mu (Debye): 1.2739
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1152.2609
Zero-point vibrational energy (Hartree): 0.109521
Internal energy at 0 K (Hartree): -420.565931
Internal energy at 298.15 K (Hartree): -420.557589
Enthalpy at 298.15 K (Hartree): -420.556645
Free energy at 298.15 K (Hartree): -420.599264
Heat capacity at 298.15 K (cal/mol K): 30.885
Atomization energy at 0 K (kcal/mol): -1573.623772079
Atomization energy at 298.15 K (kcal/mol): -1581.721775724
Atomization enthalpy at 298.15 K (kcal/mol): -1590.018699722
Atomization free energy at 298.15 K (kcal/mol): -1471.771531271