Molecule SMILES: O=C1COC11CC1C#C
Rotational constants A, B, C (GHz): 2.73217, 1.39177, 1.10169
Dipole moment mu (Debye): 1.3174
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1102.0973
Zero-point vibrational energy (Hartree): 0.109653
Internal energy at 0 K (Hartree): -420.567408
Internal energy at 298.15 K (Hartree): -420.559094
Enthalpy at 298.15 K (Hartree): -420.558149
Free energy at 298.15 K (Hartree): -420.6006
Heat capacity at 298.15 K (cal/mol K): 30.818
Atomization energy at 0 K (kcal/mol): -1574.5506028721
Atomization energy at 298.15 K (kcal/mol): -1582.6661767691
Atomization enthalpy at 298.15 K (kcal/mol): -1590.962473258
Atomization free energy at 298.15 K (kcal/mol): -1472.609883295