Molecule SMILES: Cn1cccc1CC=O
Rotational constants A, B, C (GHz): 3.01603, 1.2622, 0.99074
Dipole moment mu (Debye): 1.3175
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1201.701
Zero-point vibrational energy (Hartree): 0.147681
Internal energy at 0 K (Hartree): -401.994505
Internal energy at 298.15 K (Hartree): -401.985682
Enthalpy at 298.15 K (Hartree): -401.984738
Free energy at 298.15 K (Hartree): -402.028679
Heat capacity at 298.15 K (cal/mol K): 31.813
Atomization energy at 0 K (kcal/mol): -1829.944255836
Atomization energy at 298.15 K (kcal/mol): -1840.4060858841
Atomization enthalpy at 298.15 K (kcal/mol): -1850.481997897
Atomization free energy at 298.15 K (kcal/mol): -1708.511224192