Molecule SMILES: CNc1cn(c(=O)o1)C
Rotational constants A, B, C (GHz): 3.66632, 1.13006, 0.8918
Dipole moment mu (Debye): 5.0949
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.1835
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1296.8153
Zero-point vibrational energy (Hartree): 0.135894
Internal energy at 0 K (Hartree): -455.189739
Internal energy at 298.15 K (Hartree): -455.180541
Enthalpy at 298.15 K (Hartree): -455.179596
Free energy at 298.15 K (Hartree): -455.224206
Heat capacity at 298.15 K (cal/mol K): 32.415
Atomization energy at 0 K (kcal/mol): -1667.175323835
Atomization energy at 298.15 K (kcal/mol): -1676.5120302461
Atomization enthalpy at 298.15 K (kcal/mol): -1685.994318745
Atomization free energy at 298.15 K (kcal/mol): -1552.047502623