Molecule SMILES: O=C1OC2COC12C#C
Rotational constants A, B, C (GHz): 2.33739, 1.81348, 1.27648
Dipole moment mu (Debye): 4.0447
Isotropic polarizability alpha (Bohr^3): 65.19
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 969.015
Zero-point vibrational energy (Hartree): 0.087745
Internal energy at 0 K (Hartree): -456.512529
Internal energy at 298.15 K (Hartree): -456.505108
Enthalpy at 298.15 K (Hartree): -456.504164
Free energy at 298.15 K (Hartree): -456.544612
Heat capacity at 298.15 K (cal/mol K): 27.5
Atomization energy at 0 K (kcal/mol): -1403.780303612
Atomization energy at 298.15 K (kcal/mol): -1410.6785100491
Atomization enthalpy at 298.15 K (kcal/mol): -1417.789442037
Atomization free energy at 298.15 K (kcal/mol): -1314.258614654