Molecule SMILES: ON=C1C=CCC1C#C
Rotational constants A, B, C (GHz): 2.18677, 1.53159, 0.95659
Dipole moment mu (Debye): 1.3725
Isotropic polarizability alpha (Bohr^3): 81.97
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1194.2204
Zero-point vibrational energy (Hartree): 0.123289
Internal energy at 0 K (Hartree): -400.686482
Internal energy at 298.15 K (Hartree): -400.677982
Enthalpy at 298.15 K (Hartree): -400.677038
Free energy at 298.15 K (Hartree): -400.720211
Heat capacity at 298.15 K (cal/mol K): 31.808
Atomization energy at 0 K (kcal/mol): -1636.999671043
Atomization energy at 298.15 K (kcal/mol): -1645.88708101
Atomization enthalpy at 298.15 K (kcal/mol): -1654.777001013
Atomization free energy at 298.15 K (kcal/mol): -1528.658359666