Molecule SMILES: C#CC1CCOCO1
Rotational constants A, B, C (GHz): 4.87208, 1.46138, 1.19414
Dipole moment mu (Debye): 1.8102
Isotropic polarizability alpha (Bohr^3): 66.74
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 980.7204
Zero-point vibrational energy (Hartree): 0.130953
Internal energy at 0 K (Hartree): -383.701841
Internal energy at 298.15 K (Hartree): -383.69462
Enthalpy at 298.15 K (Hartree): -383.693676
Free energy at 298.15 K (Hartree): -383.733214
Heat capacity at 298.15 K (cal/mol K): 27.573
Atomization energy at 0 K (kcal/mol): -1562.4139513031
Atomization energy at 298.15 K (kcal/mol): -1572.103317772
Atomization enthalpy at 298.15 K (kcal/mol): -1580.993865284
Atomization free energy at 298.15 K (kcal/mol): -1455.087949488