Molecule SMILES: Cc1c2c(n[nH]1)OCO2
Rotational constants A, B, C (GHz): 3.31859, 1.60102, 1.09781
Dipole moment mu (Debye): 2.6644
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2029
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1043.841
Zero-point vibrational energy (Hartree): 0.114184
Internal energy at 0 K (Hartree): -453.938051
Internal energy at 298.15 K (Hartree): -453.930292
Enthalpy at 298.15 K (Hartree): -453.929348
Free energy at 298.15 K (Hartree): -453.970745
Heat capacity at 298.15 K (cal/mol K): 28.006
Atomization energy at 0 K (kcal/mol): -1509.581458557
Atomization energy at 298.15 K (kcal/mol): -1518.0440449311
Atomization enthalpy at 298.15 K (kcal/mol): -1526.3409689291
Atomization free energy at 298.15 K (kcal/mol): -1406.71202566