Molecule SMILES: OCC1=NC2CCC2N1
Rotational constants A, B, C (GHz): 4.08129, 1.11335, 0.97512
Dipole moment mu (Debye): 3.7296
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1240.9699
Zero-point vibrational energy (Hartree): 0.161139
Internal energy at 0 K (Hartree): -419.208594
Internal energy at 298.15 K (Hartree): -419.200374
Enthalpy at 298.15 K (Hartree): -419.19943
Free energy at 298.15 K (Hartree): -419.241897
Heat capacity at 298.15 K (cal/mol K): 31.21
Atomization energy at 0 K (kcal/mol): -1815.340238879
Atomization energy at 298.15 K (kcal/mol): -1827.068382089
Atomization enthalpy at 298.15 K (kcal/mol): -1837.737290107
Atomization free energy at 298.15 K (kcal/mol): -1686.367059091