Molecule SMILES: O=CC12NC3C1C(=O)C23
Rotational constants A, B, C (GHz): 3.17638, 1.46335, 1.15216
Dipole moment mu (Debye): 2.1029
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1012.0556
Zero-point vibrational energy (Hartree): 0.100225
Internal energy at 0 K (Hartree): -436.605248
Internal energy at 298.15 K (Hartree): -436.598159
Enthalpy at 298.15 K (Hartree): -436.597214
Free energy at 298.15 K (Hartree): -436.637188
Heat capacity at 298.15 K (cal/mol K): 26.606
Atomization energy at 0 K (kcal/mol): -1449.6913720881
Atomization energy at 298.15 K (kcal/mol): -1457.686464257
Atomization enthalpy at 298.15 K (kcal/mol): -1465.389764741
Atomization free energy at 298.15 K (kcal/mol): -1353.34238521