Molecule SMILES: CC#CCOC1COC1
Rotational constants A, B, C (GHz): 6.27655, 0.55667, 0.54319
Dipole moment mu (Debye): 2.4175
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 2055.0752
Zero-point vibrational energy (Hartree): 0.156613
Internal energy at 0 K (Hartree): -422.960822
Internal energy at 298.15 K (Hartree): -422.950618
Enthalpy at 298.15 K (Hartree): -422.949674
Free energy at 298.15 K (Hartree): -422.998922
Heat capacity at 298.15 K (cal/mol K): 34.019
Atomization energy at 0 K (kcal/mol): -1820.7361887701
Atomization energy at 298.15 K (kcal/mol): -1831.2199816331
Atomization enthalpy at 298.15 K (kcal/mol): -1841.8888896511
Atomization free energy at 298.15 K (kcal/mol): -1695.133359821