Molecule SMILES: CC(C)(C)C1CCC=C1
Rotational constants A, B, C (GHz): 2.79884, 1.16237, 1.02764
Dipole moment mu (Debye): 0.1376
Isotropic polarizability alpha (Bohr^3): 94.02
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1338.135
Zero-point vibrational energy (Hartree): 0.228591
Internal energy at 0 K (Hartree): -352.380188
Internal energy at 298.15 K (Hartree): -352.370249
Enthalpy at 298.15 K (Hartree): -352.369305
Free energy at 298.15 K (Hartree): -352.414426
Heat capacity at 298.15 K (cal/mol K): 38.946
Atomization energy at 0 K (kcal/mol): -2356.215973848
Atomization energy at 298.15 K (kcal/mol): -2372.1986280781
Atomization enthalpy at 298.15 K (kcal/mol): -2386.425512126
Atomization free energy at 298.15 K (kcal/mol): -2188.588867169