Molecule SMILES: Cc1c2c([nH]n1)nco2
Rotational constants A, B, C (GHz): 3.5086, 1.66133, 1.13542
Dipole moment mu (Debye): 0.7203
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 997.3688
Zero-point vibrational energy (Hartree): 0.10408
Internal energy at 0 K (Hartree): -432.89004
Internal energy at 298.15 K (Hartree): -432.883131
Enthalpy at 298.15 K (Hartree): -432.882186
Free energy at 298.15 K (Hartree): -432.921461
Heat capacity at 298.15 K (cal/mol K): 25.95
Atomization energy at 0 K (kcal/mol): -1467.525805377
Atomization energy at 298.15 K (kcal/mol): -1475.633221657
Atomization enthalpy at 298.15 K (kcal/mol): -1483.336522141
Atomization free energy at 298.15 K (kcal/mol): -1370.490951162