Molecule SMILES: c1nc2n(n1)CC(=O)C2
Rotational constants A, B, C (GHz): 4.85245, 1.34424, 1.06667
Dipole moment mu (Debye): 0.8895
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1030.8644
Zero-point vibrational energy (Hartree): 0.104033
Internal energy at 0 K (Hartree): -432.916219
Internal energy at 298.15 K (Hartree): -432.909687
Enthalpy at 298.15 K (Hartree): -432.908743
Free energy at 298.15 K (Hartree): -432.947548
Heat capacity at 298.15 K (cal/mol K): 24.627
Atomization energy at 0 K (kcal/mol): -1483.953363488
Atomization energy at 298.15 K (kcal/mol): -1492.2973506611
Atomization enthalpy at 298.15 K (kcal/mol): -1500.0012786541
Atomization free energy at 298.15 K (kcal/mol): -1386.8607784451