Molecule SMILES: O=C1OC23CCC12NC3
Rotational constants A, B, C (GHz): 2.62334, 1.80273, 1.60529
Dipole moment mu (Debye): 5.0717
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 905.7928
Zero-point vibrational energy (Hartree): 0.125125
Internal energy at 0 K (Hartree): -437.82786
Internal energy at 298.15 K (Hartree): -437.820786
Enthalpy at 298.15 K (Hartree): -437.819842
Free energy at 298.15 K (Hartree): -437.859199
Heat capacity at 298.15 K (cal/mol K): 27.895
Atomization energy at 0 K (kcal/mol): -1589.0397856821
Atomization energy at 298.15 K (kcal/mol): -1598.821395974
Atomization enthalpy at 298.15 K (kcal/mol): -1607.711315977
Atomization free energy at 298.15 K (kcal/mol): -1478.942704123