Molecule SMILES: Cc1c[nH]ccc1=O
Rotational constants A, B, C (GHz): 3.32884, 2.22812, 1.34567
Dipole moment mu (Debye): 6.1442
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): -0.0085
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 873.3665
Zero-point vibrational energy (Hartree): 0.121081
Internal energy at 0 K (Hartree): -362.729868
Internal energy at 298.15 K (Hartree): -362.722843
Enthalpy at 298.15 K (Hartree): -362.721899
Free energy at 298.15 K (Hartree): -362.760903
Heat capacity at 298.15 K (cal/mol K): 26.717
Atomization energy at 0 K (kcal/mol): -1568.072827465
Atomization energy at 298.15 K (kcal/mol): -1576.9966329541
Atomization enthalpy at 298.15 K (kcal/mol): -1585.294184461
Atomization free energy at 298.15 K (kcal/mol): -1467.168125247