Molecule SMILES: c1c(con1)CO
Rotational constants A, B, C (GHz): 7.53429, 1.87689, 1.54279
Dipole moment mu (Debye): 2.3071
Isotropic polarizability alpha (Bohr^3): 51.11
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 735.7169
Zero-point vibrational energy (Hartree): 0.091082
Internal energy at 0 K (Hartree): -360.495137
Internal energy at 298.15 K (Hartree): -360.489
Enthalpy at 298.15 K (Hartree): -360.488056
Free energy at 298.15 K (Hartree): -360.525683
Heat capacity at 298.15 K (cal/mol K): 21.588
Atomization energy at 0 K (kcal/mol): -1188.291830485
Atomization energy at 298.15 K (kcal/mol): -1195.105950716
Atomization enthalpy at 298.15 K (kcal/mol): -1201.625141717
Atomization free energy at 298.15 K (kcal/mol): -1109.322332871