Molecule SMILES: COCC1OCC1C#C
Rotational constants A, B, C (GHz): 2.22957, 1.26788, 0.88638
Dipole moment mu (Debye): 1.012
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0393
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1339.5562
Zero-point vibrational energy (Hartree): 0.156773
Internal energy at 0 K (Hartree): -422.954359
Internal energy at 298.15 K (Hartree): -422.944548
Enthalpy at 298.15 K (Hartree): -422.943604
Free energy at 298.15 K (Hartree): -422.990411
Heat capacity at 298.15 K (cal/mol K): 34.389
Atomization energy at 0 K (kcal/mol): -1816.6805981031
Atomization energy at 298.15 K (kcal/mol): -1827.411002003
Atomization enthalpy at 298.15 K (kcal/mol): -1838.079910021
Atomization free energy at 298.15 K (kcal/mol): -1689.7926307221