Molecule SMILES: CC(C)(C)CC1CCC1
Rotational constants A, B, C (GHz): 3.10156, 0.86378, 0.81864
Dipole moment mu (Debye): 0.0707
Isotropic polarizability alpha (Bohr^3): 96.19
HOMO energy (Hartree): -0.2794
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3518
Electronic spatial extent r2 (Bohr^2): 1622.5357
Zero-point vibrational energy (Hartree): 0.250739
Internal energy at 0 K (Hartree): -353.560472
Internal energy at 298.15 K (Hartree): -353.549671
Enthalpy at 298.15 K (Hartree): -353.548727
Free energy at 298.15 K (Hartree): -353.596386
Heat capacity at 298.15 K (cal/mol K): 41.435
Atomization energy at 0 K (kcal/mol): -2469.00318649
Atomization energy at 298.15 K (kcal/mol): -2486.2220334501
Atomization enthalpy at 298.15 K (kcal/mol): -2501.634909508
Atomization free energy at 298.15 K (kcal/mol): -2289.0568231231