Molecule SMILES: OC1CC1C1OC1C#C
Rotational constants A, B, C (GHz): 3.48818, 0.9958, 0.84263
Dipole moment mu (Debye): 3.147
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1347.8071
Zero-point vibrational energy (Hartree): 0.133319
Internal energy at 0 K (Hartree): -421.742144
Internal energy at 298.15 K (Hartree): -421.733195
Enthalpy at 298.15 K (Hartree): -421.732251
Free energy at 298.15 K (Hartree): -421.776342
Heat capacity at 298.15 K (cal/mol K): 33.324
Atomization energy at 0 K (kcal/mol): -1683.8563955821
Atomization energy at 298.15 K (kcal/mol): -1693.350606752
Atomization enthalpy at 298.15 K (kcal/mol): -1702.83352276
Atomization free energy at 298.15 K (kcal/mol): -1569.1759882871