Molecule SMILES: CC12CC1C(O)C(=N)O2
Rotational constants A, B, C (GHz): 2.86268, 1.53358, 1.15505
Dipole moment mu (Debye): 2.6562
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 1084.5166
Zero-point vibrational energy (Hartree): 0.147657
Internal energy at 0 K (Hartree): -439.09305
Internal energy at 298.15 K (Hartree): -439.084799
Enthalpy at 298.15 K (Hartree): -439.083855
Free energy at 298.15 K (Hartree): -439.125657
Heat capacity at 298.15 K (cal/mol K): 32.085
Atomization energy at 0 K (kcal/mol): -1755.1062774781
Atomization energy at 298.15 K (kcal/mol): -1765.926415165
Atomization enthalpy at 298.15 K (kcal/mol): -1776.0023271781
Atomization free energy at 298.15 K (kcal/mol): -1632.433915559