Molecule SMILES: O=C1C2OC2C1CC#C
Rotational constants A, B, C (GHz): 3.21366, 1.23353, 0.98091
Dipole moment mu (Debye): 2.9642
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1164.428
Zero-point vibrational energy (Hartree): 0.110012
Internal energy at 0 K (Hartree): -420.557078
Internal energy at 298.15 K (Hartree): -420.548847
Enthalpy at 298.15 K (Hartree): -420.547903
Free energy at 298.15 K (Hartree): -420.590573
Heat capacity at 298.15 K (cal/mol K): 30.17
Atomization energy at 0 K (kcal/mol): -1568.068434902
Atomization energy at 298.15 K (kcal/mol): -1576.236092046
Atomization enthalpy at 298.15 K (kcal/mol): -1584.533016044
Atomization free energy at 298.15 K (kcal/mol): -1466.317850552