Molecule SMILES: O=CCC1OCC1C#C
Rotational constants A, B, C (GHz): 2.6865, 1.04986, 0.81183
Dipole moment mu (Debye): 3.4357
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1373.626
Zero-point vibrational energy (Hartree): 0.13309
Internal energy at 0 K (Hartree): -421.776443
Internal energy at 298.15 K (Hartree): -421.767131
Enthalpy at 298.15 K (Hartree): -421.766186
Free energy at 298.15 K (Hartree): -421.812373
Heat capacity at 298.15 K (cal/mol K): 32.401
Atomization energy at 0 K (kcal/mol): -1705.379326773
Atomization energy at 298.15 K (kcal/mol): -1714.6457521761
Atomization enthalpy at 298.15 K (kcal/mol): -1724.128040675
Atomization free energy at 298.15 K (kcal/mol): -1591.785765066