Molecule SMILES: Cc1cn(nnc1=O)C
Rotational constants A, B, C (GHz): 3.1015, 1.42693, 0.98933
Dipole moment mu (Debye): 7.0162
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.1732
Electronic spatial extent r2 (Bohr^2): 1159.7865
Zero-point vibrational energy (Hartree): 0.123723
Internal energy at 0 K (Hartree): -434.068629
Internal energy at 298.15 K (Hartree): -434.060103
Enthalpy at 298.15 K (Hartree): -434.059159
Free energy at 298.15 K (Hartree): -434.102142
Heat capacity at 298.15 K (cal/mol K): 30.557
Atomization energy at 0 K (kcal/mol): -1579.249390264
Atomization energy at 298.15 K (kcal/mol): -1588.1192299791
Atomization enthalpy at 298.15 K (kcal/mol): -1597.009149982
Atomization free energy at 298.15 K (kcal/mol): -1470.156323105