Molecule SMILES: CC(=O)c1c[nH]cn1
Rotational constants A, B, C (GHz): 4.92277, 1.60401, 1.21882
Dipole moment mu (Debye): 4.6217
Isotropic polarizability alpha (Bohr^3): 65.41
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 932.5311
Zero-point vibrational energy (Hartree): 0.108476
Internal energy at 0 K (Hartree): -378.787294
Internal energy at 298.15 K (Hartree): -378.78012
Enthalpy at 298.15 K (Hartree): -378.779176
Free energy at 298.15 K (Hartree): -378.819149
Heat capacity at 298.15 K (cal/mol K): 25.771
Atomization energy at 0 K (kcal/mol): -1455.503987955
Atomization energy at 298.15 K (kcal/mol): -1463.44511435
Atomization enthalpy at 298.15 K (kcal/mol): -1471.149669852
Atomization free energy at 298.15 K (kcal/mol): -1361.491217084