Molecule SMILES: OC1C(O)C11COC1=N
Rotational constants A, B, C (GHz): 2.81837, 1.21663, 1.17747
Dipole moment mu (Debye): 3.0335
Isotropic polarizability alpha (Bohr^3): 67.35
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1112.6393
Zero-point vibrational energy (Hartree): 0.123495
Internal energy at 0 K (Hartree): -474.983653
Internal energy at 298.15 K (Hartree): -474.975219
Enthalpy at 298.15 K (Hartree): -474.974275
Free energy at 298.15 K (Hartree): -475.01685
Heat capacity at 298.15 K (cal/mol K): 31.286
Atomization energy at 0 K (kcal/mol): -1550.1254425561
Atomization energy at 298.15 K (kcal/mol): -1559.053013099
Atomization enthalpy at 298.15 K (kcal/mol): -1567.942933102
Atomization free energy at 298.15 K (kcal/mol): -1440.938249047