Molecule SMILES: CC1CC(O)COC1=N
Rotational constants A, B, C (GHz): 2.68427, 1.31124, 0.93003
Dipole moment mu (Debye): 2.8107
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1262.7512
Zero-point vibrational energy (Hartree): 0.171615
Internal energy at 0 K (Hartree): -440.305117
Internal energy at 298.15 K (Hartree): -440.296133
Enthalpy at 298.15 K (Hartree): -440.295188
Free energy at 298.15 K (Hartree): -440.338743
Heat capacity at 298.15 K (cal/mol K): 34.126
Atomization energy at 0 K (kcal/mol): -1887.8376086671
Atomization energy at 298.15 K (kcal/mol): -1899.974887745
Atomization enthalpy at 298.15 K (kcal/mol): -1911.2361642591
Atomization free energy at 298.15 K (kcal/mol): -1752.4337166471