Molecule SMILES: Cc1c(con1)C=O
Rotational constants A, B, C (GHz): 3.41119, 1.86188, 1.21356
Dipole moment mu (Debye): 1.6431
Isotropic polarizability alpha (Bohr^3): 61.81
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.2004
Electronic spatial extent r2 (Bohr^2): 917.5811
Zero-point vibrational energy (Hartree): 0.095037
Internal energy at 0 K (Hartree): -398.611594
Internal energy at 298.15 K (Hartree): -398.604446
Enthalpy at 298.15 K (Hartree): -398.603502
Free energy at 298.15 K (Hartree): -398.643302
Heat capacity at 298.15 K (cal/mol K): 25.078
Atomization energy at 0 K (kcal/mol): -1357.5215951501
Atomization energy at 298.15 K (kcal/mol): -1364.590484035
Atomization enthalpy at 298.15 K (kcal/mol): -1371.702043532
Atomization free energy at 298.15 K (kcal/mol): -1270.154144589