Molecule SMILES: O=CC12NC3COC1C23
Rotational constants A, B, C (GHz): 3.94636, 1.39349, 1.23511
Dipole moment mu (Debye): 3.549
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1003.5328
Zero-point vibrational energy (Hartree): 0.125128
Internal energy at 0 K (Hartree): -437.835195
Internal energy at 298.15 K (Hartree): -437.828143
Enthalpy at 298.15 K (Hartree): -437.827199
Free energy at 298.15 K (Hartree): -437.866793
Heat capacity at 298.15 K (cal/mol K): 27.266
Atomization energy at 0 K (kcal/mol): -1593.642564197
Atomization energy at 298.15 K (kcal/mol): -1603.4379796871
Atomization enthalpy at 298.15 K (kcal/mol): -1612.32789969
Atomization free energy at 298.15 K (kcal/mol): -1483.708007469