Molecule SMILES: CC12CC(CC1O2)=NO
Rotational constants A, B, C (GHz): 4.15943, 1.07529, 0.94933
Dipole moment mu (Debye): 1.8518
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.253
Electronic spatial extent r2 (Bohr^2): 1251.7418
Zero-point vibrational energy (Hartree): 0.146441
Internal energy at 0 K (Hartree): -439.050402
Internal energy at 298.15 K (Hartree): -439.04193
Enthalpy at 298.15 K (Hartree): -439.040986
Free energy at 298.15 K (Hartree): -439.083384
Heat capacity at 298.15 K (cal/mol K): 32.519
Atomization energy at 0 K (kcal/mol): -1728.3442736461
Atomization energy at 298.15 K (kcal/mol): -1739.025731844
Atomization enthalpy at 298.15 K (kcal/mol): -1749.101643857
Atomization free energy at 298.15 K (kcal/mol): -1605.9072276021