Molecule SMILES: CC1NC2=NCC(=O)C12
Rotational constants A, B, C (GHz): 2.55894, 1.73249, 1.21077
Dipole moment mu (Debye): 2.3324
Isotropic polarizability alpha (Bohr^3): 73.78
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0306
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1030.9073
Zero-point vibrational energy (Hartree): 0.136871
Internal energy at 0 K (Hartree): -418.002608
Internal energy at 298.15 K (Hartree): -417.994871
Enthalpy at 298.15 K (Hartree): -417.993927
Free energy at 298.15 K (Hartree): -418.034945
Heat capacity at 298.15 K (cal/mol K): 29.665
Atomization energy at 0 K (kcal/mol): -1686.424789919
Atomization energy at 298.15 K (kcal/mol): -1696.678914488
Atomization enthalpy at 298.15 K (kcal/mol): -1706.161830496
Atomization free energy at 298.15 K (kcal/mol): -1570.216398209