Molecule SMILES: C1CC12C=CNC(=O)O2
Rotational constants A, B, C (GHz): 3.04283, 1.53046, 1.12395
Dipole moment mu (Debye): 4.172
Isotropic polarizability alpha (Bohr^3): 72.69
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1061.1178
Zero-point vibrational energy (Hartree): 0.125167
Internal energy at 0 K (Hartree): -437.922459
Internal energy at 298.15 K (Hartree): -437.91489
Enthalpy at 298.15 K (Hartree): -437.913946
Free energy at 298.15 K (Hartree): -437.954899
Heat capacity at 298.15 K (cal/mol K): 29.324
Atomization energy at 0 K (kcal/mol): -1648.401509573
Atomization energy at 298.15 K (kcal/mol): -1657.87250291
Atomization enthalpy at 298.15 K (kcal/mol): -1666.762422913
Atomization free energy at 298.15 K (kcal/mol): -1538.995315423