Molecule SMILES: CC12CC3OC(=NC1)C23
Rotational constants A, B, C (GHz): 3.02261, 1.92355, 1.45979
Dipole moment mu (Debye): 3.7911
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 923.2354
Zero-point vibrational energy (Hartree): 0.148479
Internal energy at 0 K (Hartree): -401.886241
Internal energy at 298.15 K (Hartree): -401.879265
Enthalpy at 298.15 K (Hartree): -401.878321
Free energy at 298.15 K (Hartree): -401.917042
Heat capacity at 298.15 K (cal/mol K): 28.943
Atomization energy at 0 K (kcal/mol): -1762.0076214601
Atomization energy at 298.15 K (kcal/mol): -1773.628460631
Atomization enthalpy at 298.15 K (kcal/mol): -1783.7043726441
Atomization free energy at 298.15 K (kcal/mol): -1638.458001959