Molecule SMILES: OC1COC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.14473, 1.8069, 1.43891
Dipole moment mu (Debye): 1.1095
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 982.0505
Zero-point vibrational energy (Hartree): 0.135816
Internal energy at 0 K (Hartree): -421.77063
Internal energy at 298.15 K (Hartree): -421.762609
Enthalpy at 298.15 K (Hartree): -421.761665
Free energy at 298.15 K (Hartree): -421.803043
Heat capacity at 298.15 K (cal/mol K): 31.214
Atomization energy at 0 K (kcal/mol): -1701.731616956
Atomization energy at 298.15 K (kcal/mol): -1711.808156478
Atomization enthalpy at 298.15 K (kcal/mol): -1721.291072486
Atomization free energy at 298.15 K (kcal/mol): -1585.931106096