Molecule SMILES: Cc1[nH]cc(n1)C(=O)C
Rotational constants A, B, C (GHz): 3.91084, 1.08225, 0.85664
Dipole moment mu (Debye): 5.0257
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1324.3053
Zero-point vibrational energy (Hartree): 0.135825
Internal energy at 0 K (Hartree): -418.086265
Internal energy at 298.15 K (Hartree): -418.077291
Enthalpy at 298.15 K (Hartree): -418.076347
Free energy at 298.15 K (Hartree): -418.12061
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1738.9203103321
Atomization energy at 298.15 K (kcal/mol): -1748.3982062681
Atomization enthalpy at 298.15 K (kcal/mol): -1757.881122276
Atomization free energy at 298.15 K (kcal/mol): -1623.971956694