Molecule SMILES: NC(=O)C1(N)C2CC1N2
Rotational constants A, B, C (GHz): 2.8361, 1.48238, 1.28725
Dipole moment mu (Debye): 3.3571
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1035.1227
Zero-point vibrational energy (Hartree): 0.149265
Internal energy at 0 K (Hartree): -435.213862
Internal energy at 298.15 K (Hartree): -435.205407
Enthalpy at 298.15 K (Hartree): -435.204463
Free energy at 298.15 K (Hartree): -435.246987
Heat capacity at 298.15 K (cal/mol K): 32.638
Atomization energy at 0 K (kcal/mol): -1670.041784947
Atomization energy at 298.15 K (kcal/mol): -1680.733283289
Atomization enthalpy at 298.15 K (kcal/mol): -1690.809195302
Atomization free energy at 298.15 K (kcal/mol): -1547.334282524