Molecule SMILES: O=CC12NC3C1OC23
Rotational constants A, B, C (GHz): 4.48382, 1.90657, 1.57097
Dipole moment mu (Debye): 2.349
Isotropic polarizability alpha (Bohr^3): 58.77
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0441
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 778.0595
Zero-point vibrational energy (Hartree): 0.094582
Internal energy at 0 K (Hartree): -398.476579
Internal energy at 298.15 K (Hartree): -398.47034
Enthalpy at 298.15 K (Hartree): -398.469396
Free energy at 298.15 K (Hartree): -398.507224
Heat capacity at 298.15 K (cal/mol K): 23.371
Atomization energy at 0 K (kcal/mol): -1272.798467515
Atomization energy at 298.15 K (kcal/mol): -1280.4377620811
Atomization enthalpy at 298.15 K (kcal/mol): -1287.549321578
Atomization free energy at 298.15 K (kcal/mol): -1184.763974887