Molecule SMILES: O=C1NC2C3CCC12O3
Rotational constants A, B, C (GHz): 3.65191, 1.44706, 1.42052
Dipole moment mu (Debye): 3.3134
Isotropic polarizability alpha (Bohr^3): 69.5
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 949.6916
Zero-point vibrational energy (Hartree): 0.125462
Internal energy at 0 K (Hartree): -437.782305
Internal energy at 298.15 K (Hartree): -437.775576
Enthalpy at 298.15 K (Hartree): -437.774631
Free energy at 298.15 K (Hartree): -437.813272
Heat capacity at 298.15 K (cal/mol K): 27.304
Atomization energy at 0 K (kcal/mol): -1560.4536131871
Atomization energy at 298.15 K (kcal/mol): -1570.451714084
Atomization enthalpy at 298.15 K (kcal/mol): -1579.341006578
Atomization free energy at 298.15 K (kcal/mol): -1450.12309828