Molecule SMILES: c1conc1CC=O
Rotational constants A, B, C (GHz): 6.22659, 1.1903, 1.08071
Dipole moment mu (Debye): 2.0675
Isotropic polarizability alpha (Bohr^3): 60.32
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1028.9046
Zero-point vibrational energy (Hartree): 0.09511
Internal energy at 0 K (Hartree): -398.601246
Internal energy at 298.15 K (Hartree): -398.594224
Enthalpy at 298.15 K (Hartree): -398.59328
Free energy at 298.15 K (Hartree): -398.634116
Heat capacity at 298.15 K (cal/mol K): 24.209
Atomization energy at 0 K (kcal/mol): -1351.028132018
Atomization energy at 298.15 K (kcal/mol): -1358.176087037
Atomization enthalpy at 298.15 K (kcal/mol): -1365.287646534
Atomization free energy at 298.15 K (kcal/mol): -1264.389846915