Molecule SMILES: ON=C1C2CC1(O2)C#C
Rotational constants A, B, C (GHz): 2.84393, 1.29908, 1.02464
Dipole moment mu (Debye): 1.6455
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1139.0712
Zero-point vibrational energy (Hartree): 0.098057
Internal energy at 0 K (Hartree): -436.514957
Internal energy at 298.15 K (Hartree): -436.506901
Enthalpy at 298.15 K (Hartree): -436.505957
Free energy at 298.15 K (Hartree): -436.547589
Heat capacity at 298.15 K (cal/mol K): 30.461
Atomization energy at 0 K (kcal/mol): -1393.032956969
Atomization energy at 298.15 K (kcal/mol): -1400.4212479351
Atomization enthalpy at 298.15 K (kcal/mol): -1408.125175928
Atomization free energy at 298.15 K (kcal/mol): -1297.1182063191