Molecule SMILES: C#CC1OC2COC1C2
Rotational constants A, B, C (GHz): 3.20511, 1.5203, 1.41398
Dipole moment mu (Debye): 1.5913
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0353
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 973.2717
Zero-point vibrational energy (Hartree): 0.136992
Internal energy at 0 K (Hartree): -421.785122
Internal energy at 298.15 K (Hartree): -421.777916
Enthalpy at 298.15 K (Hartree): -421.776971
Free energy at 298.15 K (Hartree): -421.816708
Heat capacity at 298.15 K (cal/mol K): 28.819
Atomization energy at 0 K (kcal/mol): -1710.8254773841
Atomization energy at 298.15 K (kcal/mol): -1721.413436741
Atomization enthalpy at 298.15 K (kcal/mol): -1730.89572524
Atomization free energy at 298.15 K (kcal/mol): -1594.506016581