Molecule SMILES: N=C1CN2CC2C(=O)N1
Rotational constants A, B, C (GHz): 2.46183, 1.7946, 1.17724
Dipole moment mu (Debye): 0.96
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1020.2528
Zero-point vibrational energy (Hartree): 0.127084
Internal energy at 0 K (Hartree): -434.088082
Internal energy at 298.15 K (Hartree): -434.080818
Enthalpy at 298.15 K (Hartree): -434.079874
Free energy at 298.15 K (Hartree): -434.119924
Heat capacity at 298.15 K (cal/mol K): 28.248
Atomization energy at 0 K (kcal/mol): -1591.456322841
Atomization energy at 298.15 K (kcal/mol): -1601.1180789141
Atomization enthalpy at 298.15 K (kcal/mol): -1610.007998917
Atomization free energy at 298.15 K (kcal/mol): -1481.314688143