Molecule SMILES: CC1OCOCC1C#C
Rotational constants A, B, C (GHz): 2.07981, 1.71184, 1.20167
Dipole moment mu (Debye): 1.8563
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1106.5849
Zero-point vibrational energy (Hartree): 0.158966
Internal energy at 0 K (Hartree): -422.996522
Internal energy at 298.15 K (Hartree): -422.987899
Enthalpy at 298.15 K (Hartree): -422.986955
Free energy at 298.15 K (Hartree): -423.029492
Heat capacity at 298.15 K (cal/mol K): 33.086
Atomization energy at 0 K (kcal/mol): -1843.1382600701
Atomization energy at 298.15 K (kcal/mol): -1854.6141446621
Atomization enthalpy at 298.15 K (kcal/mol): -1865.2830526801
Atomization free energy at 298.15 K (kcal/mol): -1714.3163099511