Molecule SMILES: OC12CC1C(=O)NC2=N
Rotational constants A, B, C (GHz): 2.78796, 1.63354, 1.18213
Dipole moment mu (Debye): 1.9071
Isotropic polarizability alpha (Bohr^3): 68.39
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 1006.3513
Zero-point vibrational energy (Hartree): 0.113643
Internal energy at 0 K (Hartree): -453.983222
Internal energy at 298.15 K (Hartree): -453.975668
Enthalpy at 298.15 K (Hartree): -453.974724
Free energy at 298.15 K (Hartree): -454.01508
Heat capacity at 298.15 K (cal/mol K): 29.437
Atomization energy at 0 K (kcal/mol): -1537.9266675961
Atomization energy at 298.15 K (kcal/mol): -1546.5178933151
Atomization enthalpy at 298.15 K (kcal/mol): -1554.814817313
Atomization free energy at 298.15 K (kcal/mol): -1434.5326371751