Molecule SMILES: Cn1cc(oc1=O)CO
Rotational constants A, B, C (GHz): 3.58409, 1.08739, 0.88172
Dipole moment mu (Debye): 3.75
Isotropic polarizability alpha (Bohr^3): 68.95
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1288.3056
Zero-point vibrational energy (Hartree): 0.124021
Internal energy at 0 K (Hartree): -475.071119
Internal energy at 298.15 K (Hartree): -475.062254
Enthalpy at 298.15 K (Hartree): -475.06131
Free energy at 298.15 K (Hartree): -475.105344
Heat capacity at 298.15 K (cal/mol K): 31.183
Atomization energy at 0 K (kcal/mol): -1605.0111447501
Atomization energy at 298.15 K (kcal/mol): -1613.668258914
Atomization enthalpy at 298.15 K (kcal/mol): -1622.558178917
Atomization free energy at 298.15 K (kcal/mol): -1496.469030493