Molecule SMILES: O=CC1OC1C#CC#C
Rotational constants A, B, C (GHz): 3.27046, 0.78379, 0.65966
Dipole moment mu (Debye): 2.2879
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1588.0138
Zero-point vibrational energy (Hartree): 0.085416
Internal energy at 0 K (Hartree): -419.347625
Internal energy at 298.15 K (Hartree): -419.338876
Enthalpy at 298.15 K (Hartree): -419.337931
Free energy at 298.15 K (Hartree): -419.382048
Heat capacity at 298.15 K (cal/mol K): 30.745
Atomization energy at 0 K (kcal/mol): -1436.9774122391
Atomization energy at 298.15 K (kcal/mol): -1443.042914233
Atomization enthalpy at 298.15 K (kcal/mol): -1450.153218712
Atomization free energy at 298.15 K (kcal/mol): -1349.180118013