Molecule SMILES: O=C1NCC2C3OC3C12
Rotational constants A, B, C (GHz): 2.89272, 1.8148, 1.41176
Dipole moment mu (Debye): 4.2787
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 919.5452
Zero-point vibrational energy (Hartree): 0.126658
Internal energy at 0 K (Hartree): -437.881934
Internal energy at 298.15 K (Hartree): -437.875113
Enthalpy at 298.15 K (Hartree): -437.874169
Free energy at 298.15 K (Hartree): -437.913304
Heat capacity at 298.15 K (cal/mol K): 26.751
Atomization energy at 0 K (kcal/mol): -1622.971707348
Atomization energy at 298.15 K (kcal/mol): -1632.9120774171
Atomization enthalpy at 298.15 K (kcal/mol): -1641.80199742
Atomization free energy at 298.15 K (kcal/mol): -1512.894078568