Molecule SMILES: C#CC1C2COC1OC2
Rotational constants A, B, C (GHz): 3.28202, 1.44682, 1.40248
Dipole moment mu (Debye): 2.2721
Isotropic polarizability alpha (Bohr^3): 72.75
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 984.4261
Zero-point vibrational energy (Hartree): 0.137539
Internal energy at 0 K (Hartree): -421.794609
Internal energy at 298.15 K (Hartree): -421.787432
Enthalpy at 298.15 K (Hartree): -421.786488
Free energy at 298.15 K (Hartree): -421.826074
Heat capacity at 298.15 K (cal/mol K): 28.633
Atomization energy at 0 K (kcal/mol): -1716.7786552671
Atomization energy at 298.15 K (kcal/mol): -1727.3848123851
Atomization enthalpy at 298.15 K (kcal/mol): -1736.8677283931
Atomization free energy at 298.15 K (kcal/mol): -1600.3832658751