Molecule SMILES: Cc1cc([nH]n1)CC=O
Rotational constants A, B, C (GHz): 5.1983, 0.83912, 0.77671
Dipole moment mu (Debye): 2.2735
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1462.8127
Zero-point vibrational energy (Hartree): 0.135719
Internal energy at 0 K (Hartree): -418.047357
Internal energy at 298.15 K (Hartree): -418.03836
Enthalpy at 298.15 K (Hartree): -418.037416
Free energy at 298.15 K (Hartree): -418.083014
Heat capacity at 298.15 K (cal/mol K): 31.336
Atomization energy at 0 K (kcal/mol): -1714.50519016
Atomization energy at 298.15 K (kcal/mol): -1723.968653389
Atomization enthalpy at 298.15 K (kcal/mol): -1733.451569397
Atomization free energy at 298.15 K (kcal/mol): -1600.38012833