Molecule SMILES: CC1NC(=O)NC1=N
Rotational constants A, B, C (GHz): 3.51885, 1.88046, 1.31946
Dipole moment mu (Debye): 1.3643
Isotropic polarizability alpha (Bohr^3): 63.73
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 901.0504
Zero-point vibrational energy (Hartree): 0.120557
Internal energy at 0 K (Hartree): -396.052245
Internal energy at 298.15 K (Hartree): -396.044636
Enthalpy at 298.15 K (Hartree): -396.043692
Free energy at 298.15 K (Hartree): -396.084509
Heat capacity at 298.15 K (cal/mol K): 27.927
Atomization energy at 0 K (kcal/mol): -1472.8163337561
Atomization energy at 298.15 K (kcal/mol): -1481.372418971
Atomization enthalpy at 298.15 K (kcal/mol): -1489.669970478
Atomization free energy at 298.15 K (kcal/mol): -1372.066626261