Molecule SMILES: O=C1OC2C3CCC12N3
Rotational constants A, B, C (GHz): 3.63935, 1.45722, 1.4245
Dipole moment mu (Debye): 3.5686
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 946.8049
Zero-point vibrational energy (Hartree): 0.125822
Internal energy at 0 K (Hartree): -437.783607
Internal energy at 298.15 K (Hartree): -437.776943
Enthalpy at 298.15 K (Hartree): -437.775999
Free energy at 298.15 K (Hartree): -437.814529
Heat capacity at 298.15 K (cal/mol K): 26.985
Atomization energy at 0 K (kcal/mol): -1561.2706299051
Atomization energy at 298.15 K (kcal/mol): -1571.3095188871
Atomization enthalpy at 298.15 K (kcal/mol): -1580.19943889
Atomization free energy at 298.15 K (kcal/mol): -1450.911877093