Molecule SMILES: CC1=C(N)C(=N)NC1=O
Rotational constants A, B, C (GHz): 2.43871, 1.67447, 0.99949
Dipole moment mu (Debye): 2.7401
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): -0.0517
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 1129.0406
Zero-point vibrational energy (Hartree): 0.124966
Internal energy at 0 K (Hartree): -434.145257
Internal energy at 298.15 K (Hartree): -434.136257
Enthalpy at 298.15 K (Hartree): -434.135312
Free energy at 298.15 K (Hartree): -434.179115
Heat capacity at 298.15 K (cal/mol K): 32.795
Atomization energy at 0 K (kcal/mol): -1627.334149916
Atomization energy at 298.15 K (kcal/mol): -1635.906550365
Atomization enthalpy at 298.15 K (kcal/mol): -1644.795842859
Atomization free energy at 298.15 K (kcal/mol): -1518.4575733621