Molecule SMILES: N=COCC12CCC1N2
Rotational constants A, B, C (GHz): 4.07109, 0.91382, 0.88612
Dipole moment mu (Debye): 3.6317
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1379.8318
Zero-point vibrational energy (Hartree): 0.159887
Internal energy at 0 K (Hartree): -419.159414
Internal energy at 298.15 K (Hartree): -419.150725
Enthalpy at 298.15 K (Hartree): -419.149781
Free energy at 298.15 K (Hartree): -419.193972
Heat capacity at 298.15 K (cal/mol K): 31.726
Atomization energy at 0 K (kcal/mol): -1784.4793462591
Atomization energy at 298.15 K (kcal/mol): -1795.913187748
Atomization enthalpy at 298.15 K (kcal/mol): -1806.582095766
Atomization free energy at 298.15 K (kcal/mol): -1656.293690266