Molecule SMILES: O=CC12CN3C1C(=O)C23
Rotational constants A, B, C (GHz): 3.04384, 1.49105, 1.1463
Dipole moment mu (Debye): 1.2168
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.1966
Electronic spatial extent r2 (Bohr^2): 1016.0456
Zero-point vibrational energy (Hartree): 0.099698
Internal energy at 0 K (Hartree): -436.595699
Internal energy at 298.15 K (Hartree): -436.588507
Enthalpy at 298.15 K (Hartree): -436.587563
Free energy at 298.15 K (Hartree): -436.627831
Heat capacity at 298.15 K (cal/mol K): 26.708
Atomization energy at 0 K (kcal/mol): -1443.6992886471
Atomization energy at 298.15 K (kcal/mol): -1451.6297473891
Atomization enthalpy at 298.15 K (kcal/mol): -1459.333675382
Atomization free energy at 298.15 K (kcal/mol): -1347.4707834971