Molecule SMILES: O=C1OC2C(C#C)C12
Rotational constants A, B, C (GHz): 3.65293, 1.9123, 1.58018
Dipole moment mu (Debye): 3.9197
Isotropic polarizability alpha (Bohr^3): 60.28
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 797.169
Zero-point vibrational energy (Hartree): 0.082591
Internal energy at 0 K (Hartree): -381.292742
Internal energy at 298.15 K (Hartree): -381.286138
Enthalpy at 298.15 K (Hartree): -381.285194
Free energy at 298.15 K (Hartree): -381.323662
Heat capacity at 298.15 K (cal/mol K): 24.706
Atomization energy at 0 K (kcal/mol): -1306.38588674
Atomization energy at 298.15 K (kcal/mol): -1312.908215286
Atomization enthalpy at 298.15 K (kcal/mol): -1319.426778778
Atomization free energy at 298.15 K (kcal/mol): -1225.517546892