Molecule SMILES: Cc1cc(=O)nc(o1)O
Rotational constants A, B, C (GHz): 2.08066, 1.85479, 0.98663
Dipole moment mu (Debye): 4.4355
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 1117.0857
Zero-point vibrational energy (Hartree): 0.101337
Internal energy at 0 K (Hartree): -473.896758
Internal energy at 298.15 K (Hartree): -473.889103
Enthalpy at 298.15 K (Hartree): -473.888159
Free energy at 298.15 K (Hartree): -473.929125
Heat capacity at 298.15 K (cal/mol K): 28.323
Atomization energy at 0 K (kcal/mol): -1495.940667915
Atomization energy at 298.15 K (kcal/mol): -1503.579962481
Atomization enthalpy at 298.15 K (kcal/mol): -1511.283890474
Atomization free energy at 298.15 K (kcal/mol): -1399.6036037081