Molecule SMILES: C1COCC=CCC#C1
Rotational constants A, B, C (GHz): 2.43327, 1.63852, 1.10202
Dipole moment mu (Debye): 0.9759
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1120.6429
Zero-point vibrational energy (Hartree): 0.160751
Internal energy at 0 K (Hartree): -385.841466
Internal energy at 298.15 K (Hartree): -385.83322
Enthalpy at 298.15 K (Hartree): -385.832276
Free energy at 298.15 K (Hartree): -385.873972
Heat capacity at 298.15 K (cal/mol K): 31.933
Atomization energy at 0 K (kcal/mol): -1882.5150773291
Atomization energy at 298.15 K (kcal/mol): -1894.2281603231
Atomization enthalpy at 298.15 K (kcal/mol): -1904.897068341
Atomization free energy at 298.15 K (kcal/mol): -1753.6579867061