Molecule SMILES: CC(=O)c1cc(n[nH]1)O
Rotational constants A, B, C (GHz): 4.42491, 1.03113, 0.84065
Dipole moment mu (Debye): 3.35
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1801
Electronic spatial extent r2 (Bohr^2): 1289.4803
Zero-point vibrational energy (Hartree): 0.112748
Internal energy at 0 K (Hartree): -453.990109
Internal energy at 298.15 K (Hartree): -453.981745
Enthalpy at 298.15 K (Hartree): -453.980801
Free energy at 298.15 K (Hartree): -454.0234
Heat capacity at 298.15 K (cal/mol K): 30.502
Atomization energy at 0 K (kcal/mol): -1542.2483220791
Atomization energy at 298.15 K (kcal/mol): -1550.3312655081
Atomization enthalpy at 298.15 K (kcal/mol): -1558.628189506
Atomization free energy at 298.15 K (kcal/mol): -1439.753512055