Molecule SMILES: Cc1ncn(n1)C(=O)N
Rotational constants A, B, C (GHz): 4.26514, 1.15739, 0.91551
Dipole moment mu (Debye): 2.9101
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2694
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1212.7943
Zero-point vibrational energy (Hartree): 0.113875
Internal energy at 0 K (Hartree): -450.204178
Internal energy at 298.15 K (Hartree): -450.195802
Enthalpy at 298.15 K (Hartree): -450.194858
Free energy at 298.15 K (Hartree): -450.237621
Heat capacity at 298.15 K (cal/mol K): 29.807
Atomization energy at 0 K (kcal/mol): -1515.703436361
Atomization energy at 298.15 K (kcal/mol): -1523.778222173
Atomization enthalpy at 298.15 K (kcal/mol): -1532.075146171
Atomization free energy at 298.15 K (kcal/mol): -1412.943817539