Molecule SMILES: O=C1NC2CC3C(O1)C23
Rotational constants A, B, C (GHz): 3.55144, 1.65254, 1.39513
Dipole moment mu (Debye): 5.0979
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 921.9224
Zero-point vibrational energy (Hartree): 0.127474
Internal energy at 0 K (Hartree): -437.900509
Internal energy at 298.15 K (Hartree): -437.894005
Enthalpy at 298.15 K (Hartree): -437.893061
Free energy at 298.15 K (Hartree): -437.931385
Heat capacity at 298.15 K (cal/mol K): 26.414
Atomization energy at 0 K (kcal/mol): -1634.627687023
Atomization energy at 298.15 K (kcal/mol): -1644.766977445
Atomization enthalpy at 298.15 K (kcal/mol): -1653.656897448
Atomization free energy at 298.15 K (kcal/mol): -1524.240068797