Molecule SMILES: c1c[nH]c(=O)cc1CO
Rotational constants A, B, C (GHz): 2.92787, 1.25257, 0.88209
Dipole moment mu (Debye): 5.3591
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.1825
Electronic spatial extent r2 (Bohr^2): 1244.054
Zero-point vibrational energy (Hartree): 0.125839
Internal energy at 0 K (Hartree): -437.95099
Internal energy at 298.15 K (Hartree): -437.942903
Enthalpy at 298.15 K (Hartree): -437.941959
Free energy at 298.15 K (Hartree): -437.984102
Heat capacity at 298.15 K (cal/mol K): 30.07
Atomization energy at 0 K (kcal/mol): -1666.3049688521
Atomization energy at 298.15 K (kcal/mol): -1675.450912527
Atomization enthalpy at 298.15 K (kcal/mol): -1684.34083253
Atomization free energy at 298.15 K (kcal/mol): -1557.3204607501