Molecule SMILES: Cc1cc[nH]c(=O)c1
Rotational constants A, B, C (GHz): 3.82636, 1.83266, 1.24872
Dipole moment mu (Debye): 4.2198
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 931.7077
Zero-point vibrational energy (Hartree): 0.120942
Internal energy at 0 K (Hartree): -362.74464
Internal energy at 298.15 K (Hartree): -362.737679
Enthalpy at 298.15 K (Hartree): -362.736734
Free energy at 298.15 K (Hartree): -362.775778
Heat capacity at 298.15 K (cal/mol K): 26.432
Atomization energy at 0 K (kcal/mol): -1577.3423904131
Atomization energy at 298.15 K (kcal/mol): -1586.3063564781
Atomization enthalpy at 298.15 K (kcal/mol): -1594.603280476
Atomization free energy at 298.15 K (kcal/mol): -1476.5023216221