Molecule SMILES: CCC#CCOC1CC1
Rotational constants A, B, C (GHz): 6.50456, 0.49139, 0.48456
Dipole moment mu (Debye): 0.8774
Isotropic polarizability alpha (Bohr^3): 90.32
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2842
Electronic spatial extent r2 (Bohr^2): 2359.9087
Zero-point vibrational energy (Hartree): 0.180006
Internal energy at 0 K (Hartree): -387.037958
Internal energy at 298.15 K (Hartree): -387.027411
Enthalpy at 298.15 K (Hartree): -387.026467
Free energy at 298.15 K (Hartree): -387.076438
Heat capacity at 298.15 K (cal/mol K): 36.72
Atomization energy at 0 K (kcal/mol): -2005.4729558431
Atomization energy at 298.15 K (kcal/mol): -2017.519246116
Atomization enthalpy at 298.15 K (kcal/mol): -2029.374146144
Atomization free energy at 298.15 K (kcal/mol): -1866.9936422141