Molecule SMILES: O=C(C#C)C1CCOC1
Rotational constants A, B, C (GHz): 3.39517, 1.09264, 0.90132
Dipole moment mu (Debye): 1.9813
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1270.8726
Zero-point vibrational energy (Hartree): 0.135394
Internal energy at 0 K (Hartree): -421.805212
Internal energy at 298.15 K (Hartree): -421.796464
Enthalpy at 298.15 K (Hartree): -421.79552
Free energy at 298.15 K (Hartree): -421.840551
Heat capacity at 298.15 K (cal/mol K): 31.122
Atomization energy at 0 K (kcal/mol): -1723.4321331941
Atomization energy at 298.15 K (kcal/mol): -1733.052473673
Atomization enthalpy at 298.15 K (kcal/mol): -1742.535389681
Atomization free energy at 298.15 K (kcal/mol): -1609.4677136681