Molecule SMILES: Cn1cc2c(n1)nco2
Rotational constants A, B, C (GHz): 5.41387, 1.33642, 1.07932
Dipole moment mu (Debye): 3.5793
Isotropic polarizability alpha (Bohr^3): 70.92
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1045.2069
Zero-point vibrational energy (Hartree): 0.104079
Internal energy at 0 K (Hartree): -432.880255
Internal energy at 298.15 K (Hartree): -432.873452
Enthalpy at 298.15 K (Hartree): -432.872507
Free energy at 298.15 K (Hartree): -432.91193
Heat capacity at 298.15 K (cal/mol K): 25.24
Atomization energy at 0 K (kcal/mol): -1461.385629812
Atomization energy at 298.15 K (kcal/mol): -1469.559562046
Atomization enthalpy at 298.15 K (kcal/mol): -1477.26286253
Atomization free energy at 298.15 K (kcal/mol): -1364.510162883