Molecule SMILES: CC(C)C1(C)CCC=C1
Rotational constants A, B, C (GHz): 2.26475, 1.39534, 1.19409
Dipole moment mu (Debye): 0.1207
Isotropic polarizability alpha (Bohr^3): 93.3
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1242.0761
Zero-point vibrational energy (Hartree): 0.2287
Internal energy at 0 K (Hartree): -352.378417
Internal energy at 298.15 K (Hartree): -352.368402
Enthalpy at 298.15 K (Hartree): -352.367458
Free energy at 298.15 K (Hartree): -352.412873
Heat capacity at 298.15 K (cal/mol K): 39.025
Atomization energy at 0 K (kcal/mol): -2355.1046554091
Atomization energy at 298.15 K (kcal/mol): -2371.0396189551
Atomization enthalpy at 298.15 K (kcal/mol): -2385.266503003
Atomization free energy at 298.15 K (kcal/mol): -2187.614345692