Molecule SMILES: CC12CC3OC(=N)C1C23
Rotational constants A, B, C (GHz): 3.13088, 1.58215, 1.29202
Dipole moment mu (Debye): 3.429
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1021.6187
Zero-point vibrational energy (Hartree): 0.149438
Internal energy at 0 K (Hartree): -401.94572
Internal energy at 298.15 K (Hartree): -401.93849
Enthalpy at 298.15 K (Hartree): -401.937546
Free energy at 298.15 K (Hartree): -401.9771
Heat capacity at 298.15 K (cal/mol K): 29.252
Atomization energy at 0 K (kcal/mol): -1799.3312292711
Atomization energy at 298.15 K (kcal/mol): -1810.792681156
Atomization enthalpy at 298.15 K (kcal/mol): -1820.868593169
Atomization free energy at 298.15 K (kcal/mol): -1676.144937481