Molecule SMILES: O=C1NCC2OC3C2C13
Rotational constants A, B, C (GHz): 2.94472, 1.85689, 1.40327
Dipole moment mu (Debye): 4.0245
Isotropic polarizability alpha (Bohr^3): 67.89
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 914.2769
Zero-point vibrational energy (Hartree): 0.127155
Internal energy at 0 K (Hartree): -437.882951
Internal energy at 298.15 K (Hartree): -437.876307
Enthalpy at 298.15 K (Hartree): -437.875363
Free energy at 298.15 K (Hartree): -437.914014
Heat capacity at 298.15 K (cal/mol K): 26.568
Atomization energy at 0 K (kcal/mol): -1623.609884001
Atomization energy at 298.15 K (kcal/mol): -1633.661323163
Atomization enthalpy at 298.15 K (kcal/mol): -1642.551243166
Atomization free energy at 298.15 K (kcal/mol): -1513.339609958