Molecule SMILES: O=C1C2CNC22COC12
Rotational constants A, B, C (GHz): 2.28074, 2.15729, 1.28194
Dipole moment mu (Debye): 3.3618
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 958.5939
Zero-point vibrational energy (Hartree): 0.125342
Internal energy at 0 K (Hartree): -437.822556
Internal energy at 298.15 K (Hartree): -437.815506
Enthalpy at 298.15 K (Hartree): -437.814561
Free energy at 298.15 K (Hartree): -437.85415
Heat capacity at 298.15 K (cal/mol K): 27.32
Atomization energy at 0 K (kcal/mol): -1585.7114779461
Atomization energy at 298.15 K (kcal/mol): -1595.508148454
Atomization enthalpy at 298.15 K (kcal/mol): -1604.397440948
Atomization free energy at 298.15 K (kcal/mol): -1475.7744111821