Molecule SMILES: Cc1cc(no1)CO
Rotational constants A, B, C (GHz): 5.33793, 1.29782, 1.07976
Dipole moment mu (Debye): 2.5735
Isotropic polarizability alpha (Bohr^3): 64.44
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 1069.389
Zero-point vibrational energy (Hartree): 0.118208
Internal energy at 0 K (Hartree): -399.796887
Internal energy at 298.15 K (Hartree): -399.788898
Enthalpy at 298.15 K (Hartree): -399.787953
Free energy at 298.15 K (Hartree): -399.829927
Heat capacity at 298.15 K (cal/mol K): 27.914
Atomization energy at 0 K (kcal/mol): -1473.4520003731
Atomization energy at 298.15 K (kcal/mol): -1481.7702596771
Atomization enthalpy at 298.15 K (kcal/mol): -1490.067183675
Atomization free energy at 298.15 K (kcal/mol): -1373.5494300281