Molecule SMILES: Cc1cc[nH]c(=O)n1
Rotational constants A, B, C (GHz): 3.80393, 1.96754, 1.30728
Dipole moment mu (Debye): 5.6691
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 886.5891
Zero-point vibrational energy (Hartree): 0.108944
Internal energy at 0 K (Hartree): -378.798097
Internal energy at 298.15 K (Hartree): -378.791181
Enthalpy at 298.15 K (Hartree): -378.790237
Free energy at 298.15 K (Hartree): -378.82949
Heat capacity at 298.15 K (cal/mol K): 25.489
Atomization energy at 0 K (kcal/mol): -1462.282967682
Atomization energy at 298.15 K (kcal/mol): -1470.385991399
Atomization enthalpy at 298.15 K (kcal/mol): -1478.090546901
Atomization free energy at 298.15 K (kcal/mol): -1367.980287653