Molecule SMILES: Cc1cc([nH]c1C=O)C
Rotational constants A, B, C (GHz): 2.21483, 1.44119, 0.88264
Dipole moment mu (Debye): 3.2059
Isotropic polarizability alpha (Bohr^3): 87.18
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1303.8937
Zero-point vibrational energy (Hartree): 0.147335
Internal energy at 0 K (Hartree): -402.024927
Internal energy at 298.15 K (Hartree): -402.015653
Enthalpy at 298.15 K (Hartree): -402.014709
Free energy at 298.15 K (Hartree): -402.059648
Heat capacity at 298.15 K (cal/mol K): 33.023
Atomization energy at 0 K (kcal/mol): -1849.0343346341
Atomization energy at 298.15 K (kcal/mol): -1859.2131581231
Atomization enthalpy at 298.15 K (kcal/mol): -1869.289070136
Atomization free energy at 298.15 K (kcal/mol): -1727.9445504131