Molecule SMILES: O=C1COC2C3CC12N3
Rotational constants A, B, C (GHz): 2.89564, 1.80457, 1.36472
Dipole moment mu (Debye): 2.2322
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2031
Electronic spatial extent r2 (Bohr^2): 932.549
Zero-point vibrational energy (Hartree): 0.125652
Internal energy at 0 K (Hartree): -437.791355
Internal energy at 298.15 K (Hartree): -437.784687
Enthalpy at 298.15 K (Hartree): -437.783743
Free energy at 298.15 K (Hartree): -437.822415
Heat capacity at 298.15 K (cal/mol K): 26.692
Atomization energy at 0 K (kcal/mol): -1566.1325696371
Atomization energy at 298.15 K (kcal/mol): -1576.1689485831
Atomization enthalpy at 298.15 K (kcal/mol): -1585.058868586
Atomization free energy at 298.15 K (kcal/mol): -1455.860413067