Molecule SMILES: CC12CC3C(CC13)CC2
Rotational constants A, B, C (GHz): 2.61502, 1.74322, 1.59074
Dipole moment mu (Debye): 0.0607
Isotropic polarizability alpha (Bohr^3): 87.97
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.346
Electronic spatial extent r2 (Bohr^2): 1012.3863
Zero-point vibrational energy (Hartree): 0.209089
Internal energy at 0 K (Hartree): -351.148992
Internal energy at 298.15 K (Hartree): -351.141612
Enthalpy at 298.15 K (Hartree): -351.140668
Free energy at 298.15 K (Hartree): -351.179977
Heat capacity at 298.15 K (cal/mol K): 32.053
Atomization energy at 0 K (kcal/mol): -2211.4810229981
Atomization energy at 298.15 K (kcal/mol): -2227.2923672711
Atomization enthalpy at 298.15 K (kcal/mol): -2240.333259309
Atomization free energy at 298.15 K (kcal/mol): -2055.1835913141