Molecule SMILES: Cc1nc2conc2o1
Rotational constants A, B, C (GHz): 5.43361, 1.32699, 1.07364
Dipole moment mu (Debye): 2.8693
Isotropic polarizability alpha (Bohr^3): 67
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1037.1713
Zero-point vibrational energy (Hartree): 0.090708
Internal energy at 0 K (Hartree): -452.74266
Internal energy at 298.15 K (Hartree): -452.736064
Enthalpy at 298.15 K (Hartree): -452.73512
Free energy at 298.15 K (Hartree): -452.77378
Heat capacity at 298.15 K (cal/mol K): 24.878
Atomization energy at 0 K (kcal/mol): -1387.314467452
Atomization energy at 298.15 K (kcal/mol): -1394.729741305
Atomization enthalpy at 298.15 K (kcal/mol): -1401.840673293
Atomization free energy at 298.15 K (kcal/mol): -1296.828297161