Molecule SMILES: CC1=C(C)C2C3CC2C13
Rotational constants A, B, C (GHz): 2.97577, 1.50664, 1.14898
Dipole moment mu (Debye): 0.25
Isotropic polarizability alpha (Bohr^3): 89.69
HOMO energy (Hartree): -0.1995
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1149.7463
Zero-point vibrational energy (Hartree): 0.182996
Internal energy at 0 K (Hartree): -349.915832
Internal energy at 298.15 K (Hartree): -349.907695
Enthalpy at 298.15 K (Hartree): -349.906751
Free energy at 298.15 K (Hartree): -349.948086
Heat capacity at 298.15 K (cal/mol K): 32.38
Atomization energy at 0 K (kcal/mol): -2065.5136444721
Atomization energy at 298.15 K (kcal/mol): -2079.0728589441
Atomization enthalpy at 298.15 K (kcal/mol): -2090.927758972
Atomization free energy at 298.15 K (kcal/mol): -1923.383483481