Molecule SMILES: CC12CC(O1)C(=N)OC2
Rotational constants A, B, C (GHz): 3.6056, 1.45772, 1.24488
Dipole moment mu (Debye): 3.6853
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1037.6115
Zero-point vibrational energy (Hartree): 0.148646
Internal energy at 0 K (Hartree): -439.08658
Internal energy at 298.15 K (Hartree): -439.078855
Enthalpy at 298.15 K (Hartree): -439.077911
Free energy at 298.15 K (Hartree): -439.118527
Heat capacity at 298.15 K (cal/mol K): 30.275
Atomization energy at 0 K (kcal/mol): -1751.0462942481
Atomization energy at 298.15 K (kcal/mol): -1762.196501669
Atomization enthalpy at 298.15 K (kcal/mol): -1772.272413682
Atomization free energy at 298.15 K (kcal/mol): -1627.959776389