Molecule SMILES: CCn1cccc1CO
Rotational constants A, B, C (GHz): 2.09483, 1.46951, 0.93111
Dipole moment mu (Debye): 3.3049
Isotropic polarizability alpha (Bohr^3): 82.73
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1290.9151
Zero-point vibrational energy (Hartree): 0.170993
Internal energy at 0 K (Hartree): -403.176615
Internal energy at 298.15 K (Hartree): -403.167028
Enthalpy at 298.15 K (Hartree): -403.166084
Free energy at 298.15 K (Hartree): -403.212646
Heat capacity at 298.15 K (cal/mol K): 34.566
Atomization energy at 0 K (kcal/mol): -1943.8772999121
Atomization energy at 298.15 K (kcal/mol): -1955.6368185721
Atomization enthalpy at 298.15 K (kcal/mol): -1966.898722595
Atomization free energy at 298.15 K (kcal/mol): -1810.238590709