Molecule SMILES: CC1(C#C)C2OC1C2=O
Rotational constants A, B, C (GHz): 2.35774, 1.84063, 1.18018
Dipole moment mu (Debye): 2.7831
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1018.6729
Zero-point vibrational energy (Hartree): 0.109341
Internal energy at 0 K (Hartree): -420.528125
Internal energy at 298.15 K (Hartree): -420.519963
Enthalpy at 298.15 K (Hartree): -420.519019
Free energy at 298.15 K (Hartree): -420.560581
Heat capacity at 298.15 K (cal/mol K): 31.111
Atomization energy at 0 K (kcal/mol): -1549.9001668251
Atomization energy at 298.15 K (kcal/mol): -1558.1111220901
Atomization enthalpy at 298.15 K (kcal/mol): -1566.4080460881
Atomization free energy at 298.15 K (kcal/mol): -1447.4976006241