Molecule SMILES: C1OC2C3COC1C2N3
Rotational constants A, B, C (GHz): 2.65021, 2.12126, 1.83828
Dipole moment mu (Debye): 1.76
Isotropic polarizability alpha (Bohr^3): 69.41
HOMO energy (Hartree): -0.2242
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 842.8564
Zero-point vibrational energy (Hartree): 0.15208
Internal energy at 0 K (Hartree): -439.052603
Internal energy at 298.15 K (Hartree): -439.046427
Enthalpy at 298.15 K (Hartree): -439.045483
Free energy at 298.15 K (Hartree): -439.082869
Heat capacity at 298.15 K (cal/mol K): 26.131
Atomization energy at 0 K (kcal/mol): -1729.725420955
Atomization energy at 298.15 K (kcal/mol): -1741.8476398171
Atomization enthalpy at 298.15 K (kcal/mol): -1751.92355183
Atomization free energy at 298.15 K (kcal/mol): -1605.584060467