Molecule SMILES: CC1=C(N)C(=O)NC1=N
Rotational constants A, B, C (GHz): 2.43035, 1.67543, 0.99859
Dipole moment mu (Debye): 1.3113
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2152
LUMO energy (Hartree): -0.0533
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 1129.9943
Zero-point vibrational energy (Hartree): 0.12508
Internal energy at 0 K (Hartree): -434.142516
Internal energy at 298.15 K (Hartree): -434.133612
Enthalpy at 298.15 K (Hartree): -434.132667
Free energy at 298.15 K (Hartree): -434.176246
Heat capacity at 298.15 K (cal/mol K): 32.668
Atomization energy at 0 K (kcal/mol): -1625.614147747
Atomization energy at 298.15 K (kcal/mol): -1634.2467890601
Atomization enthalpy at 298.15 K (kcal/mol): -1643.1360815541
Atomization free energy at 298.15 K (kcal/mol): -1516.657250041