Molecule SMILES: C#CCCOC1CC1
Rotational constants A, B, C (GHz): 8.55021, 0.76606, 0.73644
Dipole moment mu (Debye): 0.9835
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3038
Electronic spatial extent r2 (Bohr^2): 1524.8474
Zero-point vibrational energy (Hartree): 0.151484
Internal energy at 0 K (Hartree): -347.744465
Internal energy at 298.15 K (Hartree): -347.735573
Enthalpy at 298.15 K (Hartree): -347.734629
Free energy at 298.15 K (Hartree): -347.778834
Heat capacity at 298.15 K (cal/mol K): 31.85
Atomization energy at 0 K (kcal/mol): -1725.494127768
Atomization energy at 298.15 K (kcal/mol): -1735.912659695
Atomization enthalpy at 298.15 K (kcal/mol): -1745.989199217
Atomization free energy at 298.15 K (kcal/mol): -1606.9332048171