Molecule SMILES: O=C1OCC23CCC12N3
Rotational constants A, B, C (GHz): 2.88984, 1.79271, 1.41038
Dipole moment mu (Debye): 3.754
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 929.7766
Zero-point vibrational energy (Hartree): 0.126538
Internal energy at 0 K (Hartree): -437.864571
Internal energy at 298.15 K (Hartree): -437.857734
Enthalpy at 298.15 K (Hartree): -437.85679
Free energy at 298.15 K (Hartree): -437.895716
Heat capacity at 298.15 K (cal/mol K): 27.044
Atomization energy at 0 K (kcal/mol): -1612.0762685811
Atomization energy at 298.15 K (kcal/mol): -1622.006598506
Atomization enthalpy at 298.15 K (kcal/mol): -1630.896518509
Atomization free energy at 298.15 K (kcal/mol): -1501.857450276