Molecule SMILES: O=C1C2OC2C=C1C#C
Rotational constants A, B, C (GHz): 3.3857, 1.40496, 1.06786
Dipole moment mu (Debye): 3.136
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0844
HOMO-LUMO gap (Hartree): 0.1683
Electronic spatial extent r2 (Bohr^2): 1056.1158
Zero-point vibrational energy (Hartree): 0.088075
Internal energy at 0 K (Hartree): -419.389233
Internal energy at 298.15 K (Hartree): -419.381875
Enthalpy at 298.15 K (Hartree): -419.38093
Free energy at 298.15 K (Hartree): -419.42116
Heat capacity at 298.15 K (cal/mol K): 27.764
Atomization energy at 0 K (kcal/mol): -1463.086806711
Atomization energy at 298.15 K (kcal/mol): -1470.025173724
Atomization enthalpy at 298.15 K (kcal/mol): -1477.135478203
Atomization free energy at 298.15 K (kcal/mol): -1373.723250021