Molecule SMILES: CC1=CC=CCC(=O)C1
Rotational constants A, B, C (GHz): 2.11374, 1.68138, 1.02655
Dipole moment mu (Debye): 2.3485
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1181.9365
Zero-point vibrational energy (Hartree): 0.159298
Internal energy at 0 K (Hartree): -385.93298
Internal energy at 298.15 K (Hartree): -385.924523
Enthalpy at 298.15 K (Hartree): -385.923579
Free energy at 298.15 K (Hartree): -385.966227
Heat capacity at 298.15 K (cal/mol K): 32.453
Atomization energy at 0 K (kcal/mol): -1939.9409359551
Atomization energy at 298.15 K (kcal/mol): -1951.5216145501
Atomization enthalpy at 298.15 K (kcal/mol): -1962.190522568
Atomization free energy at 298.15 K (kcal/mol): -1811.5488295011