Molecule SMILES: C#CC1=CCOC1
Rotational constants A, B, C (GHz): 7.96343, 1.81594, 1.50665
Dipole moment mu (Debye): 1.2613
Isotropic polarizability alpha (Bohr^3): 65.38
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 771.0564
Zero-point vibrational energy (Hartree): 0.101347
Internal energy at 0 K (Hartree): -307.287454
Internal energy at 298.15 K (Hartree): -307.280885
Enthalpy at 298.15 K (Hartree): -307.279941
Free energy at 298.15 K (Hartree): -307.318107
Heat capacity at 298.15 K (cal/mol K): 23.545
Atomization energy at 0 K (kcal/mol): -1343.2489029451
Atomization energy at 298.15 K (kcal/mol): -1350.6817470501
Atomization enthalpy at 298.15 K (kcal/mol): -1357.793934056
Atomization free energy at 298.15 K (kcal/mol): -1258.225198499