Molecule SMILES: Cc1nc2c(o1)nco2
Rotational constants A, B, C (GHz): 5.4714, 1.35543, 1.09371
Dipole moment mu (Debye): 0.9138
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1024.5083
Zero-point vibrational energy (Hartree): 0.091213
Internal energy at 0 K (Hartree): -452.776193
Internal energy at 298.15 K (Hartree): -452.769502
Enthalpy at 298.15 K (Hartree): -452.768558
Free energy at 298.15 K (Hartree): -452.807611
Heat capacity at 298.15 K (cal/mol K): 24.61
Atomization energy at 0 K (kcal/mol): -1408.356726749
Atomization energy at 298.15 K (kcal/mol): -1415.712387247
Atomization enthalpy at 298.15 K (kcal/mol): -1422.823319235
Atomization free energy at 298.15 K (kcal/mol): -1318.05755414