Molecule SMILES: Cc1c[nH]c(n1)CC=O
Rotational constants A, B, C (GHz): 5.21547, 0.95242, 0.81332
Dipole moment mu (Debye): 1.4837
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.1696
Electronic spatial extent r2 (Bohr^2): 1378.374
Zero-point vibrational energy (Hartree): 0.135802
Internal energy at 0 K (Hartree): -418.070777
Internal energy at 298.15 K (Hartree): -418.062056
Enthalpy at 298.15 K (Hartree): -418.061111
Free energy at 298.15 K (Hartree): -418.105488
Heat capacity at 298.15 K (cal/mol K): 31.051
Atomization energy at 0 K (kcal/mol): -1729.2014509401
Atomization energy at 298.15 K (kcal/mol): -1738.8381066531
Atomization enthalpy at 298.15 K (kcal/mol): -1748.320395152
Atomization free energy at 298.15 K (kcal/mol): -1614.482765596