Molecule SMILES: C1C2C3CC2C13
Rotational constants A, B, C (GHz): 8.06963, 4.05535, 4.05535
Dipole moment mu (Debye): 0
Isotropic polarizability alpha (Bohr^3): 57.31
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): 0.1064
HOMO-LUMO gap (Hartree): 0.3958
Electronic spatial extent r2 (Bohr^2): 432.3178
Zero-point vibrational energy (Hartree): 0.121716
Internal energy at 0 K (Hartree): -233.217482
Internal energy at 298.15 K (Hartree): -233.213109
Enthalpy at 298.15 K (Hartree): -233.212165
Free energy at 298.15 K (Hartree): -233.244779
Heat capacity at 298.15 K (cal/mol K): 17.897
Atomization energy at 0 K (kcal/mol): -1339.522126994
Atomization energy at 298.15 K (kcal/mol): -1349.221533607
Atomization enthalpy at 298.15 K (kcal/mol): -1356.927344127
Atomization free energy at 298.15 K (kcal/mol): -1248.404682649