Molecule SMILES: c1cnn(c1N)C(=O)N
Rotational constants A, B, C (GHz): 2.78017, 1.73116, 1.06832
Dipole moment mu (Debye): 1.0119
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): -0.0044
HOMO-LUMO gap (Hartree): 0.2009
Electronic spatial extent r2 (Bohr^2): 1046.1424
Zero-point vibrational energy (Hartree): 0.114923
Internal energy at 0 K (Hartree): -450.194141
Internal energy at 298.15 K (Hartree): -450.186118
Enthalpy at 298.15 K (Hartree): -450.185174
Free energy at 298.15 K (Hartree): -450.226641
Heat capacity at 298.15 K (cal/mol K): 30.471
Atomization energy at 0 K (kcal/mol): -1509.405128528
Atomization energy at 298.15 K (kcal/mol): -1517.701425017
Atomization enthalpy at 298.15 K (kcal/mol): -1525.998349015
Atomization free energy at 298.15 K (kcal/mol): -1406.053768719