Molecule SMILES: OCC12NCC1NC2=O
Rotational constants A, B, C (GHz): 2.31915, 1.73839, 1.23458
Dipole moment mu (Debye): 4.5906
Isotropic polarizability alpha (Bohr^3): 68.64
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1032.8186
Zero-point vibrational energy (Hartree): 0.136896
Internal energy at 0 K (Hartree): -455.123459
Internal energy at 298.15 K (Hartree): -455.115246
Enthalpy at 298.15 K (Hartree): -455.114302
Free energy at 298.15 K (Hartree): -455.156415
Heat capacity at 298.15 K (cal/mol K): 30.878
Atomization energy at 0 K (kcal/mol): -1625.5840273151
Atomization energy at 298.15 K (kcal/mol): -1635.5388300911
Atomization enthalpy at 298.15 K (kcal/mol): -1645.021746099
Atomization free energy at 298.15 K (kcal/mol): -1509.508040004