Molecule SMILES: CCCOC1CC1C#C
Rotational constants A, B, C (GHz): 2.31643, 1.08073, 0.82181
Dipole moment mu (Debye): 1.3408
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1480.1226
Zero-point vibrational energy (Hartree): 0.179671
Internal energy at 0 K (Hartree): -387.03471
Internal energy at 298.15 K (Hartree): -387.024468
Enthalpy at 298.15 K (Hartree): -387.023524
Free energy at 298.15 K (Hartree): -387.070728
Heat capacity at 298.15 K (cal/mol K): 37.356
Atomization energy at 0 K (kcal/mol): -2003.4348066111
Atomization energy at 298.15 K (kcal/mol): -2015.672487129
Atomization enthalpy at 298.15 K (kcal/mol): -2027.527387157
Atomization free energy at 298.15 K (kcal/mol): -1863.410565824