Molecule SMILES: Cc1cc[nH]c(=O)c1C
Rotational constants A, B, C (GHz): 2.27442, 1.8097, 1.0205
Dipole moment mu (Debye): 3.8103
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1147.4458
Zero-point vibrational energy (Hartree): 0.148297
Internal energy at 0 K (Hartree): -402.03796
Internal energy at 298.15 K (Hartree): -402.029143
Enthalpy at 298.15 K (Hartree): -402.028199
Free energy at 298.15 K (Hartree): -402.072586
Heat capacity at 298.15 K (cal/mol K): 32.34
Atomization energy at 0 K (kcal/mol): -1857.2126594311
Atomization energy at 298.15 K (kcal/mol): -1867.678254533
Atomization enthalpy at 298.15 K (kcal/mol): -1877.754166546
Atomization free energy at 298.15 K (kcal/mol): -1736.0632618551