Molecule SMILES: OC(CC#C)C1COC1
Rotational constants A, B, C (GHz): 4.75273, 0.80578, 0.77126
Dipole moment mu (Debye): 1.9617
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 1492.699
Zero-point vibrational energy (Hartree): 0.156952
Internal energy at 0 K (Hartree): -422.960436
Internal energy at 298.15 K (Hartree): -422.950693
Enthalpy at 298.15 K (Hartree): -422.949749
Free energy at 298.15 K (Hartree): -422.995938
Heat capacity at 298.15 K (cal/mol K): 34.854
Atomization energy at 0 K (kcal/mol): -1820.4939702961
Atomization energy at 298.15 K (kcal/mol): -1831.267044808
Atomization enthalpy at 298.15 K (kcal/mol): -1841.935952826
Atomization free energy at 298.15 K (kcal/mol): -1693.2608729651