Molecule SMILES: CC12CC1(CO2)C(N)=O
Rotational constants A, B, C (GHz): 2.60971, 1.46106, 1.17619
Dipole moment mu (Debye): 2.6913
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1098.9528
Zero-point vibrational energy (Hartree): 0.14654
Internal energy at 0 K (Hartree): -439.086143
Internal energy at 298.15 K (Hartree): -439.077166
Enthalpy at 298.15 K (Hartree): -439.076222
Free energy at 298.15 K (Hartree): -439.119766
Heat capacity at 298.15 K (cal/mol K): 33.633
Atomization energy at 0 K (kcal/mol): -1750.7720728151
Atomization energy at 298.15 K (kcal/mol): -1761.136638968
Atomization enthalpy at 298.15 K (kcal/mol): -1771.212550981
Atomization free energy at 298.15 K (kcal/mol): -1628.7372600401