Molecule SMILES: CC1CNC(=O)NC1=N
Rotational constants A, B, C (GHz): 2.44971, 1.53278, 1.12362
Dipole moment mu (Debye): 2.2448
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1113.3178
Zero-point vibrational energy (Hartree): 0.150606
Internal energy at 0 K (Hartree): -435.338504
Internal energy at 298.15 K (Hartree): -435.330135
Enthalpy at 298.15 K (Hartree): -435.32919
Free energy at 298.15 K (Hartree): -435.371534
Heat capacity at 298.15 K (cal/mol K): 31.74
Atomization energy at 0 K (kcal/mol): -1748.255761725
Atomization energy at 298.15 K (kcal/mol): -1759.001225841
Atomization enthalpy at 298.15 K (kcal/mol): -1769.076510345
Atomization free energy at 298.15 K (kcal/mol): -1625.488645947