Molecule SMILES: CC1C(O)C2=CN=CN12
Rotational constants A, B, C (GHz): 3.12621, 1.48477, 1.1021
Dipole moment mu (Debye): 3.0857
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1084.5523
Zero-point vibrational energy (Hartree): 0.137718
Internal energy at 0 K (Hartree): -418.008498
Internal energy at 298.15 K (Hartree): -418.000599
Enthalpy at 298.15 K (Hartree): -417.999655
Free energy at 298.15 K (Hartree): -418.041093
Heat capacity at 298.15 K (cal/mol K): 29.682
Atomization energy at 0 K (kcal/mol): -1690.120817929
Atomization energy at 298.15 K (kcal/mol): -1700.2732860401
Atomization enthalpy at 298.15 K (kcal/mol): -1709.756202048
Atomization free energy at 298.15 K (kcal/mol): -1574.074323541