Molecule SMILES: COCC1OC1C#C
Rotational constants A, B, C (GHz): 4.1037, 1.11737, 0.94125
Dipole moment mu (Debye): 2.4046
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0168
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 1223.2267
Zero-point vibrational energy (Hartree): 0.127321
Internal energy at 0 K (Hartree): -383.663666
Internal energy at 298.15 K (Hartree): -383.654921
Enthalpy at 298.15 K (Hartree): -383.653977
Free energy at 298.15 K (Hartree): -383.697653
Heat capacity at 298.15 K (cal/mol K): 30.509
Atomization energy at 0 K (kcal/mol): -1538.458795228
Atomization energy at 298.15 K (kcal/mol): -1547.191837981
Atomization enthalpy at 298.15 K (kcal/mol): -1556.082385493
Atomization free energy at 298.15 K (kcal/mol): -1432.773101939