Molecule SMILES: Cc1c(c(n[nH]1)CO)O
Rotational constants A, B, C (GHz): 3.01149, 1.30974, 0.94746
Dipole moment mu (Debye): 1.8512
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1212.8294
Zero-point vibrational energy (Hartree): 0.136813
Internal energy at 0 K (Hartree): -455.164841
Internal energy at 298.15 K (Hartree): -455.155877
Enthalpy at 298.15 K (Hartree): -455.154933
Free energy at 298.15 K (Hartree): -455.198713
Heat capacity at 298.15 K (cal/mol K): 32.74
Atomization energy at 0 K (kcal/mol): -1651.5516047531
Atomization energy at 298.15 K (kcal/mol): -1661.03514827
Atomization enthalpy at 298.15 K (kcal/mol): -1670.5180642781
Atomization free energy at 298.15 K (kcal/mol): -1536.0504156861