Molecule SMILES: CC12CC(O)C1C(=N)O2
Rotational constants A, B, C (GHz): 2.30402, 1.79955, 1.19847
Dipole moment mu (Debye): 2.9801
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): 0.0131
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1059.3888
Zero-point vibrational energy (Hartree): 0.146993
Internal energy at 0 K (Hartree): -439.076081
Internal energy at 298.15 K (Hartree): -439.067721
Enthalpy at 298.15 K (Hartree): -439.066777
Free energy at 298.15 K (Hartree): -439.108827
Heat capacity at 298.15 K (cal/mol K): 32.28
Atomization energy at 0 K (kcal/mol): -1744.4580772571
Atomization energy at 298.15 K (kcal/mol): -1755.209816463
Atomization enthalpy at 298.15 K (kcal/mol): -1765.285728476
Atomization free energy at 298.15 K (kcal/mol): -1621.8729390891