Molecule SMILES: ON=C1C2CC1(O)CO2
Rotational constants A, B, C (GHz): 2.54757, 1.52331, 1.20268
Dipole moment mu (Debye): 1.8706
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1047.3648
Zero-point vibrational energy (Hartree): 0.123686
Internal energy at 0 K (Hartree): -474.936212
Internal energy at 298.15 K (Hartree): -474.928289
Enthalpy at 298.15 K (Hartree): -474.927345
Free energy at 298.15 K (Hartree): -474.968497
Heat capacity at 298.15 K (cal/mol K): 30.626
Atomization energy at 0 K (kcal/mol): -1520.3557880871
Atomization energy at 298.15 K (kcal/mol): -1529.6040157291
Atomization enthalpy at 298.15 K (kcal/mol): -1538.493935732
Atomization free energy at 298.15 K (kcal/mol): -1410.59630637