Molecule SMILES: O=C1OC2CC3CC12N3
Rotational constants A, B, C (GHz): 3.53726, 1.59152, 1.35022
Dipole moment mu (Debye): 4.3228
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 940.7217
Zero-point vibrational energy (Hartree): 0.127036
Internal energy at 0 K (Hartree): -437.830458
Internal energy at 298.15 K (Hartree): -437.824083
Enthalpy at 298.15 K (Hartree): -437.823138
Free energy at 298.15 K (Hartree): -437.861104
Heat capacity at 298.15 K (cal/mol K): 26.12
Atomization energy at 0 K (kcal/mol): -1590.6700540641
Atomization energy at 298.15 K (kcal/mol): -1600.890293147
Atomization enthalpy at 298.15 K (kcal/mol): -1609.779585641
Atomization free energy at 298.15 K (kcal/mol): -1480.138108768