Molecule SMILES: O=CC12NC3C(C13)C2=O
Rotational constants A, B, C (GHz): 2.60161, 1.76718, 1.34598
Dipole moment mu (Debye): 4.2768
Isotropic polarizability alpha (Bohr^3): 66.78
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 938.8613
Zero-point vibrational energy (Hartree): 0.100213
Internal energy at 0 K (Hartree): -436.626402
Internal energy at 298.15 K (Hartree): -436.619209
Enthalpy at 298.15 K (Hartree): -436.618265
Free energy at 298.15 K (Hartree): -436.658467
Heat capacity at 298.15 K (cal/mol K): 26.91
Atomization energy at 0 K (kcal/mol): -1462.965697474
Atomization energy at 298.15 K (kcal/mol): -1470.8955287071
Atomization enthalpy at 298.15 K (kcal/mol): -1478.5994567
Atomization free energy at 298.15 K (kcal/mol): -1366.695149221