Molecule SMILES: CC1(CCCC1)C
Rotational constants A, B, C (GHz): 3.85944, 2.16237, 2.07352
Dipole moment mu (Debye): 0.0504
Isotropic polarizability alpha (Bohr^3): 73.18
HOMO energy (Hartree): -0.2969
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3689
Electronic spatial extent r2 (Bohr^2): 796.1568
Zero-point vibrational energy (Hartree): 0.195833
Internal energy at 0 K (Hartree): -275.012535
Internal energy at 298.15 K (Hartree): -275.004678
Enthalpy at 298.15 K (Hartree): -275.003734
Free energy at 298.15 K (Hartree): -275.044138
Heat capacity at 298.15 K (cal/mol K): 30.228
Atomization energy at 0 K (kcal/mol): -1933.549129281
Atomization energy at 298.15 K (kcal/mol): -1947.2827912551
Atomization enthalpy at 298.15 K (kcal/mol): -1959.138946301
Atomization free energy at 298.15 K (kcal/mol): -1795.893734969