Molecule SMILES: ON=C1CCC1CC#C
Rotational constants A, B, C (GHz): 2.27627, 1.20358, 0.82675
Dipole moment mu (Debye): 1.1993
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1370.9584
Zero-point vibrational energy (Hartree): 0.14514
Internal energy at 0 K (Hartree): -401.861256
Internal energy at 298.15 K (Hartree): -401.851824
Enthalpy at 298.15 K (Hartree): -401.85088
Free energy at 298.15 K (Hartree): -401.896252
Heat capacity at 298.15 K (cal/mol K): 34.56
Atomization energy at 0 K (kcal/mol): -1746.329309095
Atomization energy at 298.15 K (kcal/mol): -1756.4089861621
Atomization enthalpy at 298.15 K (kcal/mol): -1766.484898175
Atomization free energy at 298.15 K (kcal/mol): -1625.412089849