Molecule SMILES: CC1(CCCCC=C1)C
Rotational constants A, B, C (GHz): 2.38741, 1.35199, 1.10501
Dipole moment mu (Debye): 0.2887
Isotropic polarizability alpha (Bohr^3): 94.26
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1277.4076
Zero-point vibrational energy (Hartree): 0.230196
Internal energy at 0 K (Hartree): -352.378212
Internal energy at 298.15 K (Hartree): -352.36872
Enthalpy at 298.15 K (Hartree): -352.367775
Free energy at 298.15 K (Hartree): -352.412061
Heat capacity at 298.15 K (cal/mol K): 37.876
Atomization energy at 0 K (kcal/mol): -2354.9760160641
Atomization energy at 298.15 K (kcal/mol): -2371.2391668171
Atomization enthalpy at 298.15 K (kcal/mol): -2385.465423356
Atomization free energy at 298.15 K (kcal/mol): -2187.1048083841