Molecule SMILES: CC1C2NC(=N)C(=O)C12
Rotational constants A, B, C (GHz): 2.45792, 1.60938, 1.36712
Dipole moment mu (Debye): 4.5145
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.1765
Electronic spatial extent r2 (Bohr^2): 1015.1317
Zero-point vibrational energy (Hartree): 0.1375
Internal energy at 0 K (Hartree): -418.028716
Internal energy at 298.15 K (Hartree): -418.020799
Enthalpy at 298.15 K (Hartree): -418.019855
Free energy at 298.15 K (Hartree): -418.061075
Heat capacity at 298.15 K (cal/mol K): 30.455
Atomization energy at 0 K (kcal/mol): -1702.807794891
Atomization energy at 298.15 K (kcal/mol): -1712.94896784
Atomization enthalpy at 298.15 K (kcal/mol): -1722.431883848
Atomization free energy at 298.15 K (kcal/mol): -1586.613208379