Molecule SMILES: O=CC1OCOC1C#C
Rotational constants A, B, C (GHz): 2.15587, 1.8003, 1.18687
Dipole moment mu (Debye): 2.2996
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0337
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1027.2981
Zero-point vibrational energy (Hartree): 0.110695
Internal energy at 0 K (Hartree): -457.717504
Internal energy at 298.15 K (Hartree): -457.709142
Enthalpy at 298.15 K (Hartree): -457.708198
Free energy at 298.15 K (Hartree): -457.751518
Heat capacity at 298.15 K (cal/mol K): 29.701
Atomization energy at 0 K (kcal/mol): -1532.0613409731
Atomization energy at 298.15 K (kcal/mol): -1540.146166929
Atomization enthalpy at 298.15 K (kcal/mol): -1548.443090927
Atomization free energy at 298.15 K (kcal/mol): -1430.380410122