Molecule SMILES: O=C1COC2C3NC3C12
Rotational constants A, B, C (GHz): 2.78298, 1.85714, 1.44166
Dipole moment mu (Debye): 3.5061
Isotropic polarizability alpha (Bohr^3): 67.11
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 912.9021
Zero-point vibrational energy (Hartree): 0.125671
Internal energy at 0 K (Hartree): -437.845457
Internal energy at 298.15 K (Hartree): -437.838643
Enthalpy at 298.15 K (Hartree): -437.837699
Free energy at 298.15 K (Hartree): -437.876816
Heat capacity at 298.15 K (cal/mol K): 26.863
Atomization energy at 0 K (kcal/mol): -1600.0820615551
Atomization energy at 298.15 K (kcal/mol): -1610.026824187
Atomization enthalpy at 298.15 K (kcal/mol): -1618.91674419
Atomization free energy at 298.15 K (kcal/mol): -1489.997530176