Molecule SMILES: CCC1(C)CCCC=C1
Rotational constants A, B, C (GHz): 2.82905, 1.1455, 1.02843
Dipole moment mu (Debye): 0.2228
Isotropic polarizability alpha (Bohr^3): 94.68
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1349.477
Zero-point vibrational energy (Hartree): 0.229942
Internal energy at 0 K (Hartree): -352.384879
Internal energy at 298.15 K (Hartree): -352.375232
Enthalpy at 298.15 K (Hartree): -352.374288
Free energy at 298.15 K (Hartree): -352.418779
Heat capacity at 298.15 K (cal/mol K): 38.036
Atomization energy at 0 K (kcal/mol): -2359.1596185671
Atomization energy at 298.15 K (kcal/mol): -2375.3255054251
Atomization enthalpy at 298.15 K (kcal/mol): -2389.552389473
Atomization free energy at 298.15 K (kcal/mol): -2191.320413846