Molecule SMILES: CC12CC(C1)C(=N)O2
Rotational constants A, B, C (GHz): 4.03063, 1.94113, 1.65569
Dipole moment mu (Debye): 3.2636
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 834.5278
Zero-point vibrational energy (Hartree): 0.143726
Internal energy at 0 K (Hartree): -363.867087
Internal energy at 298.15 K (Hartree): -363.860373
Enthalpy at 298.15 K (Hartree): -363.859428
Free energy at 298.15 K (Hartree): -363.897544
Heat capacity at 298.15 K (cal/mol K): 27.101
Atomization energy at 0 K (kcal/mol): -1653.8363650221
Atomization energy at 298.15 K (kcal/mol): -1664.7324312981
Atomization enthalpy at 298.15 K (kcal/mol): -1674.215347306
Atomization free energy at 298.15 K (kcal/mol): -1539.1980008301