Molecule SMILES: CC1OCC1OCC#C
Rotational constants A, B, C (GHz): 3.65666, 0.84778, 0.74442
Dipole moment mu (Debye): 1.9267
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1531.8922
Zero-point vibrational energy (Hartree): 0.156092
Internal energy at 0 K (Hartree): -422.956344
Internal energy at 298.15 K (Hartree): -422.946541
Enthalpy at 298.15 K (Hartree): -422.945597
Free energy at 298.15 K (Hartree): -422.992294
Heat capacity at 298.15 K (cal/mol K): 34.643
Atomization energy at 0 K (kcal/mol): -1817.9262034681
Atomization energy at 298.15 K (kcal/mol): -1828.66162744
Atomization enthalpy at 298.15 K (kcal/mol): -1839.330535458
Atomization free energy at 298.15 K (kcal/mol): -1690.9742301691