Molecule SMILES: O=C1COC(CO1)C#C
Rotational constants A, B, C (GHz): 4.86241, 1.03714, 0.882
Dipole moment mu (Debye): 3.5025
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1233.6663
Zero-point vibrational energy (Hartree): 0.111699
Internal energy at 0 K (Hartree): -457.748224
Internal energy at 298.15 K (Hartree): -457.74013
Enthalpy at 298.15 K (Hartree): -457.739186
Free energy at 298.15 K (Hartree): -457.781247
Heat capacity at 298.15 K (cal/mol K): 29.673
Atomization energy at 0 K (kcal/mol): -1551.3384174531
Atomization energy at 298.15 K (kcal/mol): -1559.591415821
Atomization enthalpy at 298.15 K (kcal/mol): -1567.888339819
Atomization free energy at 298.15 K (kcal/mol): -1449.035625183