Molecule SMILES: Cc1cc[nH]c1CC=O
Rotational constants A, B, C (GHz): 2.8437, 1.21235, 0.90479
Dipole moment mu (Debye): 1.1769
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 1279.9222
Zero-point vibrational energy (Hartree): 0.147207
Internal energy at 0 K (Hartree): -402.002428
Internal energy at 298.15 K (Hartree): -401.993238
Enthalpy at 298.15 K (Hartree): -401.992293
Free energy at 298.15 K (Hartree): -402.037992
Heat capacity at 298.15 K (cal/mol K): 32.559
Atomization energy at 0 K (kcal/mol): -1834.9160096431
Atomization energy at 298.15 K (kcal/mol): -1845.1475438881
Atomization enthalpy at 298.15 K (kcal/mol): -1855.222828392
Atomization free energy at 298.15 K (kcal/mol): -1714.355215509