Molecule SMILES: ON=C1C2CC1(C2)C#C
Rotational constants A, B, C (GHz): 2.72259, 1.30889, 1.0228
Dipole moment mu (Debye): 1.2196
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.271
Electronic spatial extent r2 (Bohr^2): 1170.1675
Zero-point vibrational energy (Hartree): 0.123033
Internal energy at 0 K (Hartree): -400.611756
Internal energy at 298.15 K (Hartree): -400.603607
Enthalpy at 298.15 K (Hartree): -400.602662
Free energy at 298.15 K (Hartree): -400.644378
Heat capacity at 298.15 K (cal/mol K): 31.472
Atomization energy at 0 K (kcal/mol): -1590.108433509
Atomization energy at 298.15 K (kcal/mol): -1599.216099135
Atomization enthalpy at 298.15 K (kcal/mol): -1608.105391629
Atomization free energy at 298.15 K (kcal/mol): -1481.072469669