Molecule SMILES: CCC(C)C1(C)CC1
Rotational constants A, B, C (GHz): 3.04187, 1.28764, 1.21723
Dipole moment mu (Debye): 0.1083
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3443
Electronic spatial extent r2 (Bohr^2): 1199.1636
Zero-point vibrational energy (Hartree): 0.222096
Internal energy at 0 K (Hartree): -314.272063
Internal energy at 298.15 K (Hartree): -314.262151
Enthalpy at 298.15 K (Hartree): -314.261207
Free energy at 298.15 K (Hartree): -314.306211
Heat capacity at 298.15 K (cal/mol K): 37.526
Atomization energy at 0 K (kcal/mol): -2192.214614171
Atomization energy at 298.15 K (kcal/mol): -2207.3250308911
Atomization enthalpy at 298.15 K (kcal/mol): -2220.959546443
Atomization free energy at 298.15 K (kcal/mol): -2033.6581500871