Molecule SMILES: ON=C1CC2(CO2)C1
Rotational constants A, B, C (GHz): 6.53674, 1.15675, 1.06942
Dipole moment mu (Debye): 1.4141
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1070.6616
Zero-point vibrational energy (Hartree): 0.116976
Internal energy at 0 K (Hartree): -399.718923
Internal energy at 298.15 K (Hartree): -399.711438
Enthalpy at 298.15 K (Hartree): -399.710494
Free energy at 298.15 K (Hartree): -399.750969
Heat capacity at 298.15 K (cal/mol K): 27.985
Atomization energy at 0 K (kcal/mol): -1424.528888697
Atomization energy at 298.15 K (kcal/mol): -1433.163412537
Atomization enthalpy at 298.15 K (kcal/mol): -1441.460964044
Atomization free energy at 298.15 K (kcal/mol): -1324.002574406