Molecule SMILES: ON=C1CC(CC#C)C1
Rotational constants A, B, C (GHz): 6.15919, 0.70468, 0.65286
Dipole moment mu (Debye): 0.6576
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1652.6977
Zero-point vibrational energy (Hartree): 0.144974
Internal energy at 0 K (Hartree): -401.863209
Internal energy at 298.15 K (Hartree): -401.853803
Enthalpy at 298.15 K (Hartree): -401.852859
Free energy at 298.15 K (Hartree): -401.898428
Heat capacity at 298.15 K (cal/mol K): 34.585
Atomization energy at 0 K (kcal/mol): -1747.554834172
Atomization energy at 298.15 K (kcal/mol): -1757.6508264731
Atomization enthalpy at 298.15 K (kcal/mol): -1767.726738486
Atomization free energy at 298.15 K (kcal/mol): -1626.777549433