Molecule SMILES: O=C1COCOC1C#C
Rotational constants A, B, C (GHz): 2.17346, 1.70991, 1.22095
Dipole moment mu (Debye): 2.3614
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 1029.7629
Zero-point vibrational energy (Hartree): 0.111542
Internal energy at 0 K (Hartree): -457.726155
Internal energy at 298.15 K (Hartree): -457.718087
Enthalpy at 298.15 K (Hartree): -457.717143
Free energy at 298.15 K (Hartree): -457.759153
Heat capacity at 298.15 K (cal/mol K): 29.682
Atomization energy at 0 K (kcal/mol): -1537.4899213321
Atomization energy at 298.15 K (kcal/mol): -1545.7592349341
Atomization enthalpy at 298.15 K (kcal/mol): -1554.0561589321
Atomization free energy at 298.15 K (kcal/mol): -1435.171441337