Molecule SMILES: COC1C(C)OC1=N
Rotational constants A, B, C (GHz): 2.61918, 2.07603, 1.29041
Dipole moment mu (Debye): 1.8103
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 967.419
Zero-point vibrational energy (Hartree): 0.141031
Internal energy at 0 K (Hartree): -400.989054
Internal energy at 298.15 K (Hartree): -400.980619
Enthalpy at 298.15 K (Hartree): -400.979675
Free energy at 298.15 K (Hartree): -401.022167
Heat capacity at 298.15 K (cal/mol K): 29.973
Atomization energy at 0 K (kcal/mol): -1593.6959024621
Atomization energy at 298.15 K (kcal/mol): -1603.51139824
Atomization enthalpy at 298.15 K (kcal/mol): -1612.994941757
Atomization free energy at 298.15 K (kcal/mol): -1480.468178502