Molecule SMILES: Cc1conc1CC=O
Rotational constants A, B, C (GHz): 2.91867, 1.22935, 0.94641
Dipole moment mu (Debye): 1.884
Isotropic polarizability alpha (Bohr^3): 71.31
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 1206.4785
Zero-point vibrational energy (Hartree): 0.12293
Internal energy at 0 K (Hartree): -437.896136
Internal energy at 298.15 K (Hartree): -437.887449
Enthalpy at 298.15 K (Hartree): -437.886505
Free energy at 298.15 K (Hartree): -437.93093
Heat capacity at 298.15 K (cal/mol K): 30.161
Atomization energy at 0 K (kcal/mol): -1631.8835901661
Atomization energy at 298.15 K (kcal/mol): -1640.653028441
Atomization enthalpy at 298.15 K (kcal/mol): -1649.542948444
Atomization free energy at 298.15 K (kcal/mol): -1523.954552202