Molecule SMILES: C1CC#CC=CCOC1
Rotational constants A, B, C (GHz): 2.31519, 1.7228, 1.09852
Dipole moment mu (Debye): 0.7245
Isotropic polarizability alpha (Bohr^3): 84.63
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1114.6613
Zero-point vibrational energy (Hartree): 0.16103
Internal energy at 0 K (Hartree): -385.8448
Internal energy at 298.15 K (Hartree): -385.836655
Enthalpy at 298.15 K (Hartree): -385.835711
Free energy at 298.15 K (Hartree): -385.877122
Heat capacity at 298.15 K (cal/mol K): 31.773
Atomization energy at 0 K (kcal/mol): -1884.6071923351
Atomization energy at 298.15 K (kcal/mol): -1896.383653738
Atomization enthalpy at 298.15 K (kcal/mol): -1907.052561756
Atomization free energy at 298.15 K (kcal/mol): -1755.634640056