Molecule SMILES: OC1COCC1(O)C#C
Rotational constants A, B, C (GHz): 2.20545, 1.52778, 1.2325
Dipole moment mu (Debye): 1.6076
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1077.1379
Zero-point vibrational energy (Hartree): 0.134341
Internal energy at 0 K (Hartree): -458.918259
Internal energy at 298.15 K (Hartree): -458.909329
Enthalpy at 298.15 K (Hartree): -458.908385
Free energy at 298.15 K (Hartree): -458.952148
Heat capacity at 298.15 K (cal/mol K): 33.565
Atomization energy at 0 K (kcal/mol): -1657.6942903541
Atomization energy at 298.15 K (kcal/mol): -1667.1997966861
Atomization enthalpy at 298.15 K (kcal/mol): -1676.682712694
Atomization free energy at 298.15 K (kcal/mol): -1542.563959106