Molecule SMILES: CCC(C)(C)C1CC1
Rotational constants A, B, C (GHz): 3.26976, 1.3333, 1.23981
Dipole moment mu (Debye): 0.0982
Isotropic polarizability alpha (Bohr^3): 84.67
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3497
Electronic spatial extent r2 (Bohr^2): 1162.4258
Zero-point vibrational energy (Hartree): 0.221935
Internal energy at 0 K (Hartree): -314.267175
Internal energy at 298.15 K (Hartree): -314.25726
Enthalpy at 298.15 K (Hartree): -314.256316
Free energy at 298.15 K (Hartree): -314.301557
Heat capacity at 298.15 K (cal/mol K): 37.682
Atomization energy at 0 K (kcal/mol): -2189.147350179
Atomization energy at 298.15 K (kcal/mol): -2204.255884372
Atomization enthalpy at 298.15 K (kcal/mol): -2217.890399924
Atomization free energy at 298.15 K (kcal/mol): -2030.737723201