Molecule SMILES: O=C(C#C)C1C2COC12
Rotational constants A, B, C (GHz): 4.15698, 1.11914, 1.02448
Dipole moment mu (Debye): 3.5504
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 1156.7638
Zero-point vibrational energy (Hartree): 0.110948
Internal energy at 0 K (Hartree): -420.548223
Internal energy at 298.15 K (Hartree): -420.540251
Enthalpy at 298.15 K (Hartree): -420.539307
Free energy at 298.15 K (Hartree): -420.581415
Heat capacity at 298.15 K (cal/mol K): 29.466
Atomization energy at 0 K (kcal/mol): -1562.5118427071
Atomization energy at 298.15 K (kcal/mol): -1570.842024682
Atomization enthalpy at 298.15 K (kcal/mol): -1579.13894868
Atomization free energy at 298.15 K (kcal/mol): -1460.5711231301