Molecule SMILES: CC12CC3CN1C3C2O
Rotational constants A, B, C (GHz): 2.46671, 1.90123, 1.50589
Dipole moment mu (Debye): 1.286
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0671
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 973.2
Zero-point vibrational energy (Hartree): 0.172447
Internal energy at 0 K (Hartree): -403.099837
Internal energy at 298.15 K (Hartree): -403.092134
Enthalpy at 298.15 K (Hartree): -403.09119
Free energy at 298.15 K (Hartree): -403.131434
Heat capacity at 298.15 K (cal/mol K): 31.399
Atomization energy at 0 K (kcal/mol): -1895.69841391
Atomization energy at 298.15 K (kcal/mol): -1908.640159526
Atomization enthalpy at 298.15 K (kcal/mol): -1919.902063549
Atomization free energy at 298.15 K (kcal/mol): -1759.2773298011