Molecule SMILES: CC1CCOCOC1=N
Rotational constants A, B, C (GHz): 2.41105, 1.55997, 1.04755
Dipole moment mu (Debye): 2.7105
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 1172.2227
Zero-point vibrational energy (Hartree): 0.172627
Internal energy at 0 K (Hartree): -440.301583
Internal energy at 298.15 K (Hartree): -440.29312
Enthalpy at 298.15 K (Hartree): -440.292175
Free energy at 298.15 K (Hartree): -440.334737
Heat capacity at 298.15 K (cal/mol K): 32.496
Atomization energy at 0 K (kcal/mol): -1885.6199918611
Atomization energy at 298.15 K (kcal/mol): -1898.084203128
Atomization enthalpy at 298.15 K (kcal/mol): -1909.345479642
Atomization free energy at 298.15 K (kcal/mol): -1749.919915593