Molecule SMILES: CC12NC3C(OC1=O)C23
Rotational constants A, B, C (GHz): 2.57359, 2.14864, 1.48507
Dipole moment mu (Debye): 5.0833
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 893.4103
Zero-point vibrational energy (Hartree): 0.125365
Internal energy at 0 K (Hartree): -437.869245
Internal energy at 298.15 K (Hartree): -437.862288
Enthalpy at 298.15 K (Hartree): -437.861344
Free energy at 298.15 K (Hartree): -437.900309
Heat capacity at 298.15 K (cal/mol K): 27.874
Atomization energy at 0 K (kcal/mol): -1615.009245647
Atomization energy at 298.15 K (kcal/mol): -1624.864274492
Atomization enthalpy at 298.15 K (kcal/mol): -1633.754194495
Atomization free energy at 298.15 K (kcal/mol): -1504.739599113