Molecule SMILES: CCn1nnc(=O)nn1
Rotational constants A, B, C (GHz): 4.8845, 1.13203, 0.99477
Dipole moment mu (Debye): 5.7142
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0988
HOMO-LUMO gap (Hartree): 0.149
Electronic spatial extent r2 (Bohr^2): 1156.8681
Zero-point vibrational energy (Hartree): 0.099728
Internal energy at 0 K (Hartree): -466.11101
Internal energy at 298.15 K (Hartree): -466.103127
Enthalpy at 298.15 K (Hartree): -466.102183
Free energy at 298.15 K (Hartree): -466.144252
Heat capacity at 298.15 K (cal/mol K): 28.083
Atomization energy at 0 K (kcal/mol): -1308.635506505
Atomization energy at 298.15 K (kcal/mol): -1316.130474001
Atomization enthalpy at 298.15 K (kcal/mol): -1323.834401994
Atomization free energy at 298.15 K (kcal/mol): -1212.127132341