Molecule SMILES: Cc1c(con1)OC=O
Rotational constants A, B, C (GHz): 3.26574, 1.12482, 0.86383
Dipole moment mu (Debye): 0.6796
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.2705
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1249.6594
Zero-point vibrational energy (Hartree): 0.099416
Internal energy at 0 K (Hartree): -473.832729
Internal energy at 298.15 K (Hartree): -473.824505
Enthalpy at 298.15 K (Hartree): -473.82356
Free energy at 298.15 K (Hartree): -473.866645
Heat capacity at 298.15 K (cal/mol K): 28.457
Atomization energy at 0 K (kcal/mol): -1455.761894154
Atomization energy at 298.15 K (kcal/mol): -1463.0441360991
Atomization enthalpy at 298.15 K (kcal/mol): -1470.747436583
Atomization free energy at 298.15 K (kcal/mol): -1360.3968413881