Molecule SMILES: Cc1c(con1)CO
Rotational constants A, B, C (GHz): 3.33737, 1.75811, 1.16824
Dipole moment mu (Debye): 4.218
Isotropic polarizability alpha (Bohr^3): 62.86
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 977.354
Zero-point vibrational energy (Hartree): 0.118323
Internal energy at 0 K (Hartree): -399.792645
Internal energy at 298.15 K (Hartree): -399.78472
Enthalpy at 298.15 K (Hartree): -399.783775
Free energy at 298.15 K (Hartree): -399.825494
Heat capacity at 298.15 K (cal/mol K): 27.859
Atomization energy at 0 K (kcal/mol): -1470.790107195
Atomization energy at 298.15 K (kcal/mol): -1479.148527075
Atomization enthalpy at 298.15 K (kcal/mol): -1487.445451073
Atomization free energy at 298.15 K (kcal/mol): -1370.767682631