Molecule SMILES: Cc1c2c(n[nH]1)CCO2
Rotational constants A, B, C (GHz): 3.13787, 1.57598, 1.07268
Dipole moment mu (Debye): 1.0226
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.1978
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1099.2724
Zero-point vibrational energy (Hartree): 0.138351
Internal energy at 0 K (Hartree): -418.023892
Internal energy at 298.15 K (Hartree): -418.015914
Enthalpy at 298.15 K (Hartree): -418.014969
Free energy at 298.15 K (Hartree): -418.056846
Heat capacity at 298.15 K (cal/mol K): 29.34
Atomization energy at 0 K (kcal/mol): -1699.7806914751
Atomization energy at 298.15 K (kcal/mol): -1709.883586375
Atomization enthalpy at 298.15 K (kcal/mol): -1719.365874874
Atomization free energy at 298.15 K (kcal/mol): -1583.959472818