Molecule SMILES: CC1COC11COC1=N
Rotational constants A, B, C (GHz): 2.60686, 1.39979, 1.2355
Dipole moment mu (Debye): 3.0248
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1103.0697
Zero-point vibrational energy (Hartree): 0.147372
Internal energy at 0 K (Hartree): -439.063003
Internal energy at 298.15 K (Hartree): -439.054556
Enthalpy at 298.15 K (Hartree): -439.053612
Free energy at 298.15 K (Hartree): -439.096698
Heat capacity at 298.15 K (cal/mol K): 31.099
Atomization energy at 0 K (kcal/mol): -1736.2515145551
Atomization energy at 298.15 K (kcal/mol): -1746.948660478
Atomization enthalpy at 298.15 K (kcal/mol): -1757.024572491
Atomization free energy at 298.15 K (kcal/mol): -1614.261882428