Molecule SMILES: CC1(C)NC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.55015, 1.47859, 1.17342
Dipole moment mu (Debye): 1.4705
Isotropic polarizability alpha (Bohr^3): 74.34
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1103.5649
Zero-point vibrational energy (Hartree): 0.148011
Internal energy at 0 K (Hartree): -435.345273
Internal energy at 298.15 K (Hartree): -435.336257
Enthalpy at 298.15 K (Hartree): -435.335313
Free energy at 298.15 K (Hartree): -435.378829
Heat capacity at 298.15 K (cal/mol K): 34.012
Atomization energy at 0 K (kcal/mol): -1752.5033701461
Atomization energy at 298.15 K (kcal/mol): -1762.842835939
Atomization enthalpy at 298.15 K (kcal/mol): -1772.918747952
Atomization free energy at 298.15 K (kcal/mol): -1630.066324102