Molecule SMILES: CCC#CC1=CCOC1
Rotational constants A, B, C (GHz): 5.92856, 0.62386, 0.5725
Dipole moment mu (Debye): 2.1174
Isotropic polarizability alpha (Bohr^3): 93.51
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1948.5106
Zero-point vibrational energy (Hartree): 0.15857
Internal energy at 0 K (Hartree): -385.876254
Internal energy at 298.15 K (Hartree): -385.866704
Enthalpy at 298.15 K (Hartree): -385.865759
Free energy at 298.15 K (Hartree): -385.912472
Heat capacity at 298.15 K (cal/mol K): 33.25
Atomization energy at 0 K (kcal/mol): -1904.3448604211
Atomization energy at 298.15 K (kcal/mol): -1915.2396716791
Atomization enthalpy at 298.15 K (kcal/mol): -1925.907952188
Atomization free energy at 298.15 K (kcal/mol): -1777.8170832061