Molecule SMILES: OC1C(O)C11CC(=N)O1
Rotational constants A, B, C (GHz): 3.49661, 1.08324, 1.02578
Dipole moment mu (Debye): 3.7505
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1190.1085
Zero-point vibrational energy (Hartree): 0.122655
Internal energy at 0 K (Hartree): -474.981544
Internal energy at 298.15 K (Hartree): -474.973084
Enthalpy at 298.15 K (Hartree): -474.97214
Free energy at 298.15 K (Hartree): -475.014715
Heat capacity at 298.15 K (cal/mol K): 31.778
Atomization energy at 0 K (kcal/mol): -1548.8020260751
Atomization energy at 298.15 K (kcal/mol): -1557.713281384
Atomization enthalpy at 298.15 K (kcal/mol): -1566.6032013871
Atomization free energy at 298.15 K (kcal/mol): -1439.5985173321