Molecule SMILES: O=COC1C2C3NC3C12
Rotational constants A, B, C (GHz): 3.39569, 1.37162, 1.17096
Dipole moment mu (Debye): 5.7802
Isotropic polarizability alpha (Bohr^3): 68.43
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2519
Electronic spatial extent r2 (Bohr^2): 1046.049
Zero-point vibrational energy (Hartree): 0.123963
Internal energy at 0 K (Hartree): -437.798345
Internal energy at 298.15 K (Hartree): -437.79094
Enthalpy at 298.15 K (Hartree): -437.789996
Free energy at 298.15 K (Hartree): -437.830546
Heat capacity at 298.15 K (cal/mol K): 28.364
Atomization energy at 0 K (kcal/mol): -1570.5188575471
Atomization energy at 298.15 K (kcal/mol): -1580.09276236
Atomization enthalpy at 298.15 K (kcal/mol): -1588.982682363
Atomization free energy at 298.15 K (kcal/mol): -1460.9626887461