Molecule SMILES: Cc1nccc(n1)CO
Rotational constants A, B, C (GHz): 3.71226, 1.13062, 0.87607
Dipole moment mu (Debye): 2.2897
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1292.8585
Zero-point vibrational energy (Hartree): 0.136374
Internal energy at 0 K (Hartree): -418.066878
Internal energy at 298.15 K (Hartree): -418.058105
Enthalpy at 298.15 K (Hartree): -418.057161
Free energy at 298.15 K (Hartree): -418.101569
Heat capacity at 298.15 K (cal/mol K): 31.028
Atomization energy at 0 K (kcal/mol): -1726.754793349
Atomization energy at 298.15 K (kcal/mol): -1736.3588185941
Atomization enthalpy at 298.15 K (kcal/mol): -1745.841734602
Atomization free energy at 298.15 K (kcal/mol): -1612.023557825