Molecule SMILES: O=C1COC23CC12NC3
Rotational constants A, B, C (GHz): 2.7029, 1.86565, 1.45724
Dipole moment mu (Debye): 3.0777
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 918.6118
Zero-point vibrational energy (Hartree): 0.125162
Internal energy at 0 K (Hartree): -437.827382
Internal energy at 298.15 K (Hartree): -437.820329
Enthalpy at 298.15 K (Hartree): -437.819385
Free energy at 298.15 K (Hartree): -437.858814
Heat capacity at 298.15 K (cal/mol K): 27.835
Atomization energy at 0 K (kcal/mol): -1588.7398363801
Atomization energy at 298.15 K (kcal/mol): -1598.534624361
Atomization enthalpy at 298.15 K (kcal/mol): -1607.424544364
Atomization free energy at 298.15 K (kcal/mol): -1478.701113158