Molecule SMILES: O=C1C2C3CN2CC1O3
Rotational constants A, B, C (GHz): 3.15268, 1.77553, 1.76357
Dipole moment mu (Debye): 2.1972
Isotropic polarizability alpha (Bohr^3): 67.21
HOMO energy (Hartree): -0.2231
LUMO energy (Hartree): -0.0392
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 846.1802
Zero-point vibrational energy (Hartree): 0.127232
Internal energy at 0 K (Hartree): -437.856953
Internal energy at 298.15 K (Hartree): -437.85088
Enthalpy at 298.15 K (Hartree): -437.849935
Free energy at 298.15 K (Hartree): -437.887227
Heat capacity at 298.15 K (cal/mol K): 25.233
Atomization energy at 0 K (kcal/mol): -1607.295905019
Atomization energy at 298.15 K (kcal/mol): -1617.7056518201
Atomization enthalpy at 298.15 K (kcal/mol): -1626.594944314
Atomization free energy at 298.15 K (kcal/mol): -1496.530526375