Molecule SMILES: O=C1NC2CC3CC12O3
Rotational constants A, B, C (GHz): 3.53353, 1.58137, 1.3375
Dipole moment mu (Debye): 3.9566
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 946.8015
Zero-point vibrational energy (Hartree): 0.126314
Internal energy at 0 K (Hartree): -437.826666
Internal energy at 298.15 K (Hartree): -437.820128
Enthalpy at 298.15 K (Hartree): -437.819184
Free energy at 298.15 K (Hartree): -437.857404
Heat capacity at 298.15 K (cal/mol K): 26.821
Atomization energy at 0 K (kcal/mol): -1588.290539936
Atomization energy at 298.15 K (kcal/mol): -1598.4084950521
Atomization enthalpy at 298.15 K (kcal/mol): -1607.298415055
Atomization free energy at 298.15 K (kcal/mol): -1477.816325468