Molecule SMILES: COCC#CCOC
Rotational constants A, B, C (GHz): 10.95223, 0.55643, 0.5514
Dipole moment mu (Debye): 1.1335
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 2046.208
Zero-point vibrational energy (Hartree): 0.150337
Internal energy at 0 K (Hartree): -384.876342
Internal energy at 298.15 K (Hartree): -384.86621
Enthalpy at 298.15 K (Hartree): -384.865266
Free energy at 298.15 K (Hartree): -384.913103
Heat capacity at 298.15 K (cal/mol K): 33.002
Atomization energy at 0 K (kcal/mol): -1671.5722793981
Atomization energy at 298.15 K (kcal/mol): -1681.2120726561
Atomization enthalpy at 298.15 K (kcal/mol): -1691.288612178
Atomization free energy at 298.15 K (kcal/mol): -1554.2563343031