Molecule SMILES: O=CC1OCCC1C#C
Rotational constants A, B, C (GHz): 2.11529, 1.63475, 1.00389
Dipole moment mu (Debye): 3.5223
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1159.2988
Zero-point vibrational energy (Hartree): 0.134211
Internal energy at 0 K (Hartree): -421.798753
Internal energy at 298.15 K (Hartree): -421.789864
Enthalpy at 298.15 K (Hartree): -421.78892
Free energy at 298.15 K (Hartree): -421.833648
Heat capacity at 298.15 K (cal/mol K): 31.813
Atomization energy at 0 K (kcal/mol): -1719.379052563
Atomization energy at 298.15 K (kcal/mol): -1728.9109142731
Atomization enthalpy at 298.15 K (kcal/mol): -1738.393830281
Atomization free energy at 298.15 K (kcal/mol): -1605.136019041