Molecule SMILES: C1N2CC11N=COCC21
Rotational constants A, B, C (GHz): 3.3822, 1.76275, 1.42155
Dipole moment mu (Debye): 1.1044
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 917.0594
Zero-point vibrational energy (Hartree): 0.139749
Internal energy at 0 K (Hartree): -417.919297
Internal energy at 298.15 K (Hartree): -417.912954
Enthalpy at 298.15 K (Hartree): -417.91201
Free energy at 298.15 K (Hartree): -417.949956
Heat capacity at 298.15 K (cal/mol K): 26.13
Atomization energy at 0 K (kcal/mol): -1634.14638762
Atomization energy at 298.15 K (kcal/mol): -1645.275259735
Atomization enthalpy at 298.15 K (kcal/mol): -1654.758175743
Atomization free energy at 298.15 K (kcal/mol): -1516.885035808