Molecule SMILES: CC12OCC1OC2C#C
Rotational constants A, B, C (GHz): 2.46874, 1.51482, 1.38595
Dipole moment mu (Debye): 1.5634
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1034.4864
Zero-point vibrational energy (Hartree): 0.1337
Internal energy at 0 K (Hartree): -421.747928
Internal energy at 298.15 K (Hartree): -421.739521
Enthalpy at 298.15 K (Hartree): -421.738577
Free energy at 298.15 K (Hartree): -421.7809
Heat capacity at 298.15 K (cal/mol K): 31.7
Atomization energy at 0 K (kcal/mol): -1687.4859076381
Atomization energy at 298.15 K (kcal/mol): -1697.3202286861
Atomization enthalpy at 298.15 K (kcal/mol): -1706.803144694
Atomization free energy at 298.15 K (kcal/mol): -1572.036174309