Molecule SMILES: CC1CCOC(CO)=N1
Rotational constants A, B, C (GHz): 2.41635, 1.33473, 0.9034
Dipole moment mu (Debye): 3.9584
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1308.4755
Zero-point vibrational energy (Hartree): 0.17158
Internal energy at 0 K (Hartree): -440.309901
Internal energy at 298.15 K (Hartree): -440.300922
Enthalpy at 298.15 K (Hartree): -440.299978
Free energy at 298.15 K (Hartree): -440.343721
Heat capacity at 298.15 K (cal/mol K): 33.593
Atomization energy at 0 K (kcal/mol): -1890.8396117231
Atomization energy at 298.15 K (kcal/mol): -1902.9800283461
Atomization enthalpy at 298.15 K (kcal/mol): -1914.2419323691
Atomization free energy at 298.15 K (kcal/mol): -1755.5574564491