Molecule SMILES: CCCC1(CC1)C
Rotational constants A, B, C (GHz): 4.82327, 1.45351, 1.31127
Dipole moment mu (Debye): 0.1314
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.347
Electronic spatial extent r2 (Bohr^2): 1032.1865
Zero-point vibrational energy (Hartree): 0.193984
Internal energy at 0 K (Hartree): -274.985024
Internal energy at 298.15 K (Hartree): -274.97643
Enthalpy at 298.15 K (Hartree): -274.975485
Free energy at 298.15 K (Hartree): -275.017739
Heat capacity at 298.15 K (cal/mol K): 31.994
Atomization energy at 0 K (kcal/mol): -1916.285729182
Atomization energy at 298.15 K (kcal/mol): -1929.556917023
Atomization enthalpy at 298.15 K (kcal/mol): -1941.41244456
Atomization free energy at 298.15 K (kcal/mol): -1779.328124878