Molecule SMILES: C1OC2C3COC2C1N3
Rotational constants A, B, C (GHz): 3.34137, 1.75293, 1.74536
Dipole moment mu (Debye): 1.0452
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 866.7954
Zero-point vibrational energy (Hartree): 0.152504
Internal energy at 0 K (Hartree): -439.070732
Internal energy at 298.15 K (Hartree): -439.064674
Enthalpy at 298.15 K (Hartree): -439.06373
Free energy at 298.15 K (Hartree): -439.100835
Heat capacity at 298.15 K (cal/mol K): 25.91
Atomization energy at 0 K (kcal/mol): -1741.1015316161
Atomization energy at 298.15 K (kcal/mol): -1753.29779654
Atomization enthalpy at 298.15 K (kcal/mol): -1763.373708553
Atomization free energy at 298.15 K (kcal/mol): -1616.857887161