Molecule SMILES: Cc1c[nH]c(c1CO)C
Rotational constants A, B, C (GHz): 2.00392, 1.62303, 0.94832
Dipole moment mu (Debye): 2.6633
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1266.4358
Zero-point vibrational energy (Hartree): 0.170756
Internal energy at 0 K (Hartree): -403.193088
Internal energy at 298.15 K (Hartree): -403.183209
Enthalpy at 298.15 K (Hartree): -403.182264
Free energy at 298.15 K (Hartree): -403.227757
Heat capacity at 298.15 K (cal/mol K): 36.116
Atomization energy at 0 K (kcal/mol): -1954.2142556691
Atomization energy at 298.15 K (kcal/mol): -1965.790541701
Atomization enthalpy at 298.15 K (kcal/mol): -1977.051818215
Atomization free energy at 298.15 K (kcal/mol): -1819.720879208