Molecule SMILES: O=C1OCC2CN=CN12
Rotational constants A, B, C (GHz): 3.12255, 1.74601, 1.20497
Dipole moment mu (Debye): 3.998
Isotropic polarizability alpha (Bohr^3): 65.43
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0073
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 966.5303
Zero-point vibrational energy (Hartree): 0.116202
Internal energy at 0 K (Hartree): -453.998983
Internal energy at 298.15 K (Hartree): -453.992236
Enthalpy at 298.15 K (Hartree): -453.991292
Free energy at 298.15 K (Hartree): -454.030653
Heat capacity at 298.15 K (cal/mol K): 25.155
Atomization energy at 0 K (kcal/mol): -1547.8168369451
Atomization energy at 298.15 K (kcal/mol): -1556.9144624271
Atomization enthalpy at 298.15 K (kcal/mol): -1565.211386425
Atomization free energy at 298.15 K (kcal/mol): -1444.304834832