Molecule SMILES: O=COC1=NCC2CC12
Rotational constants A, B, C (GHz): 4.71773, 1.00449, 0.8779
Dipole moment mu (Debye): 4.2582
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1279.3316
Zero-point vibrational energy (Hartree): 0.125024
Internal energy at 0 K (Hartree): -437.910095
Internal energy at 298.15 K (Hartree): -437.902424
Enthalpy at 298.15 K (Hartree): -437.90148
Free energy at 298.15 K (Hartree): -437.943035
Heat capacity at 298.15 K (cal/mol K): 28.185
Atomization energy at 0 K (kcal/mol): -1640.642988297
Atomization energy at 298.15 K (kcal/mol): -1650.049975716
Atomization enthalpy at 298.15 K (kcal/mol): -1658.939895719
Atomization free energy at 298.15 K (kcal/mol): -1531.550548647