Molecule SMILES: OC1C2OCC12C#C
Rotational constants A, B, C (GHz): 3.81661, 1.71829, 1.42921
Dipole moment mu (Debye): 1.0595
Isotropic polarizability alpha (Bohr^3): 64.98
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 870.1191
Zero-point vibrational energy (Hartree): 0.105778
Internal energy at 0 K (Hartree): -382.450879
Internal energy at 298.15 K (Hartree): -382.443667
Enthalpy at 298.15 K (Hartree): -382.442723
Free energy at 298.15 K (Hartree): -382.482062
Heat capacity at 298.15 K (cal/mol K): 27.6
Atomization energy at 0 K (kcal/mol): -1405.275657559
Atomization energy at 298.15 K (kcal/mol): -1413.193566121
Atomization enthalpy at 298.15 K (kcal/mol): -1420.898121623
Atomization free energy at 298.15 K (kcal/mol): -1311.201390806