Molecule SMILES: OCC1C2COC12C#C
Rotational constants A, B, C (GHz): 2.18372, 1.45852, 1.06218
Dipole moment mu (Debye): 1.981
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1166.5175
Zero-point vibrational energy (Hartree): 0.134237
Internal energy at 0 K (Hartree): -421.735665
Internal energy at 298.15 K (Hartree): -421.72694
Enthalpy at 298.15 K (Hartree): -421.725996
Free energy at 298.15 K (Hartree): -421.769347
Heat capacity at 298.15 K (cal/mol K): 32.645
Atomization energy at 0 K (kcal/mol): -1679.790764771
Atomization energy at 298.15 K (kcal/mol): -1689.425537957
Atomization enthalpy at 298.15 K (kcal/mol): -1698.908453965
Atomization free energy at 298.15 K (kcal/mol): -1564.786562832