Molecule SMILES: COC1CCCOC1=N
Rotational constants A, B, C (GHz): 2.1327, 1.59748, 1.24597
Dipole moment mu (Debye): 2.1501
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1123.8554
Zero-point vibrational energy (Hartree): 0.172245
Internal energy at 0 K (Hartree): -440.293423
Internal energy at 298.15 K (Hartree): -440.284475
Enthalpy at 298.15 K (Hartree): -440.283531
Free energy at 298.15 K (Hartree): -440.327522
Heat capacity at 298.15 K (cal/mol K): 32.856
Atomization energy at 0 K (kcal/mol): -1880.4995184211
Atomization energy at 298.15 K (kcal/mol): -1892.659387823
Atomization enthalpy at 298.15 K (kcal/mol): -1903.921291846
Atomization free energy at 298.15 K (kcal/mol): -1745.392438158