Molecule SMILES: O=C1OC2CC(C#C)C12
Rotational constants A, B, C (GHz): 2.46699, 1.72751, 1.20884
Dipole moment mu (Debye): 4.107
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1010.4106
Zero-point vibrational energy (Hartree): 0.112117
Internal energy at 0 K (Hartree): -420.598364
Internal energy at 298.15 K (Hartree): -420.590793
Enthalpy at 298.15 K (Hartree): -420.589849
Free energy at 298.15 K (Hartree): -420.630839
Heat capacity at 298.15 K (cal/mol K): 28.632
Atomization energy at 0 K (kcal/mol): -1593.9757714761
Atomization energy at 298.15 K (kcal/mol): -1602.5575845601
Atomization enthalpy at 298.15 K (kcal/mol): -1610.854508558
Atomization free energy at 298.15 K (kcal/mol): -1491.585127946