Molecule SMILES: CC1(CCCC=CC1)C
Rotational constants A, B, C (GHz): 2.39922, 1.38076, 1.13002
Dipole moment mu (Debye): 0.2348
Isotropic polarizability alpha (Bohr^3): 93.48
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1252.8244
Zero-point vibrational energy (Hartree): 0.230042
Internal energy at 0 K (Hartree): -352.379438
Internal energy at 298.15 K (Hartree): -352.369984
Enthalpy at 298.15 K (Hartree): -352.36904
Free energy at 298.15 K (Hartree): -352.412816
Heat capacity at 298.15 K (cal/mol K): 37.939
Atomization energy at 0 K (kcal/mol): -2355.745342098
Atomization energy at 298.15 K (kcal/mol): -2372.0323381931
Atomization enthalpy at 298.15 K (kcal/mol): -2386.259222241
Atomization free energy at 298.15 K (kcal/mol): -2187.5785776791