Molecule SMILES: O=C1COC2C3NC1C23
Rotational constants A, B, C (GHz): 3.00017, 1.83695, 1.39952
Dipole moment mu (Debye): 3.4034
Isotropic polarizability alpha (Bohr^3): 67.28
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 913.7356
Zero-point vibrational energy (Hartree): 0.126154
Internal energy at 0 K (Hartree): -437.838189
Internal energy at 298.15 K (Hartree): -437.831456
Enthalpy at 298.15 K (Hartree): -437.830512
Free energy at 298.15 K (Hartree): -437.869405
Heat capacity at 298.15 K (cal/mol K): 26.832
Atomization energy at 0 K (kcal/mol): -1595.5213261431
Atomization energy at 298.15 K (kcal/mol): -1605.516917004
Atomization enthalpy at 298.15 K (kcal/mol): -1614.406837007
Atomization free energy at 298.15 K (kcal/mol): -1485.347060977