Molecule SMILES: OC1CC2OC(C#C)C12
Rotational constants A, B, C (GHz): 2.32272, 1.80062, 1.23959
Dipole moment mu (Debye): 0.8486
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 1021.8164
Zero-point vibrational energy (Hartree): 0.135145
Internal energy at 0 K (Hartree): -421.746476
Internal energy at 298.15 K (Hartree): -421.738485
Enthalpy at 298.15 K (Hartree): -421.737541
Free energy at 298.15 K (Hartree): -421.779109
Heat capacity at 298.15 K (cal/mol K): 31.117
Atomization energy at 0 K (kcal/mol): -1686.57476457
Atomization energy at 298.15 K (kcal/mol): -1696.6701293621
Atomization enthalpy at 298.15 K (kcal/mol): -1706.1530453701
Atomization free energy at 298.15 K (kcal/mol): -1570.91230569