Molecule SMILES: O=C1COC11CC2NC12
Rotational constants A, B, C (GHz): 3.06974, 1.51073, 1.24337
Dipole moment mu (Debye): 2.6487
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1015.9127
Zero-point vibrational energy (Hartree): 0.123714
Internal energy at 0 K (Hartree): -437.824295
Internal energy at 298.15 K (Hartree): -437.816825
Enthalpy at 298.15 K (Hartree): -437.815881
Free energy at 298.15 K (Hartree): -437.856553
Heat capacity at 298.15 K (cal/mol K): 28.456
Atomization energy at 0 K (kcal/mol): -1586.8027160971
Atomization energy at 298.15 K (kcal/mol): -1596.335832825
Atomization enthalpy at 298.15 K (kcal/mol): -1605.225752828
Atomization free energy at 298.15 K (kcal/mol): -1477.282315309