Molecule SMILES: O=C1OCC1CC#C
Rotational constants A, B, C (GHz): 4.0838, 1.45409, 1.12878
Dipole moment mu (Debye): 3.9497
Isotropic polarizability alpha (Bohr^3): 62.75
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1000.1942
Zero-point vibrational energy (Hartree): 0.106092
Internal energy at 0 K (Hartree): -382.527548
Internal energy at 298.15 K (Hartree): -382.519909
Enthalpy at 298.15 K (Hartree): -382.518965
Free energy at 298.15 K (Hartree): -382.560187
Heat capacity at 298.15 K (cal/mol K): 27.135
Atomization energy at 0 K (kcal/mol): -1453.3861450801
Atomization energy at 298.15 K (kcal/mol): -1461.036107299
Atomization enthalpy at 298.15 K (kcal/mol): -1468.740662801
Atomization free energy at 298.15 K (kcal/mol): -1360.225531431