Molecule SMILES: CC1C2NC(C=O)=NC12
Rotational constants A, B, C (GHz): 3.50826, 1.18402, 1.14722
Dipole moment mu (Debye): 2.7786
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0663
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1129.9905
Zero-point vibrational energy (Hartree): 0.136095
Internal energy at 0 K (Hartree): -418.0156
Internal energy at 298.15 K (Hartree): -418.007292
Enthalpy at 298.15 K (Hartree): -418.006348
Free energy at 298.15 K (Hartree): -418.048641
Heat capacity at 298.15 K (cal/mol K): 30.774
Atomization energy at 0 K (kcal/mol): -1694.577386847
Atomization energy at 298.15 K (kcal/mol): -1704.4732037771
Atomization enthalpy at 298.15 K (kcal/mol): -1713.956119785
Atomization free energy at 298.15 K (kcal/mol): -1578.810761473