Molecule SMILES: N=C1CC2(CN2)C(=O)N1
Rotational constants A, B, C (GHz): 2.96481, 1.46374, 1.06129
Dipole moment mu (Debye): 1.9863
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0125
HOMO-LUMO gap (Hartree): 0.2402
Electronic spatial extent r2 (Bohr^2): 1096.8297
Zero-point vibrational energy (Hartree): 0.126445
Internal energy at 0 K (Hartree): -434.095091
Internal energy at 298.15 K (Hartree): -434.087439
Enthalpy at 298.15 K (Hartree): -434.086495
Free energy at 298.15 K (Hartree): -434.127851
Heat capacity at 298.15 K (cal/mol K): 29.102
Atomization energy at 0 K (kcal/mol): -1595.8545334221
Atomization energy at 298.15 K (kcal/mol): -1605.2728160031
Atomization enthalpy at 298.15 K (kcal/mol): -1614.162736006
Atomization free energy at 298.15 K (kcal/mol): -1486.288951986