Molecule SMILES: CCC(C)C1(C)CC1C
Rotational constants A, B, C (GHz): 2.19165, 1.042, 0.96928
Dipole moment mu (Debye): 0.0553
Isotropic polarizability alpha (Bohr^3): 96.08
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1500.8924
Zero-point vibrational energy (Hartree): 0.250053
Internal energy at 0 K (Hartree): -353.560648
Internal energy at 298.15 K (Hartree): -353.549199
Enthalpy at 298.15 K (Hartree): -353.548255
Free energy at 298.15 K (Hartree): -353.59675
Heat capacity at 298.15 K (cal/mol K): 43.126
Atomization energy at 0 K (kcal/mol): -2469.1136280741
Atomization energy at 298.15 K (kcal/mol): -2485.9258492021
Atomization enthalpy at 298.15 K (kcal/mol): -2501.33872526
Atomization free energy at 298.15 K (kcal/mol): -2289.285236399