Molecule SMILES: CC12NC3C(C1=O)C23O
Rotational constants A, B, C (GHz): 2.21271, 1.75192, 1.583
Dipole moment mu (Debye): 4.8823
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 950.1419
Zero-point vibrational energy (Hartree): 0.12325
Internal energy at 0 K (Hartree): -437.82452
Internal energy at 298.15 K (Hartree): -437.81653
Enthalpy at 298.15 K (Hartree): -437.815585
Free energy at 298.15 K (Hartree): -437.856758
Heat capacity at 298.15 K (cal/mol K): 30.681
Atomization energy at 0 K (kcal/mol): -1586.9439056221
Atomization energy at 298.15 K (kcal/mol): -1596.1507176701
Atomization enthalpy at 298.15 K (kcal/mol): -1605.040010164
Atomization free energy at 298.15 K (kcal/mol): -1477.410954654