Molecule SMILES: CC1OCC2NC1C2O
Rotational constants A, B, C (GHz): 2.55692, 1.58074, 1.28049
Dipole moment mu (Debye): 0.9588
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1063.571
Zero-point vibrational energy (Hartree): 0.172942
Internal energy at 0 K (Hartree): -440.256013
Internal energy at 298.15 K (Hartree): -440.247954
Enthalpy at 298.15 K (Hartree): -440.24701
Free energy at 298.15 K (Hartree): -440.288362
Heat capacity at 298.15 K (cal/mol K): 31.954
Atomization energy at 0 K (kcal/mol): -1857.024406731
Atomization energy at 298.15 K (kcal/mol): -1869.7421316341
Atomization enthalpy at 298.15 K (kcal/mol): -1881.004035657
Atomization free energy at 298.15 K (kcal/mol): -1720.8191857181