Molecule SMILES: CCC(C)CC1CC1
Rotational constants A, B, C (GHz): 5.10925, 0.90361, 0.81887
Dipole moment mu (Debye): 0.1312
Isotropic polarizability alpha (Bohr^3): 85.76
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3571
Electronic spatial extent r2 (Bohr^2): 1500.8151
Zero-point vibrational energy (Hartree): 0.222558
Internal energy at 0 K (Hartree): -314.26898
Internal energy at 298.15 K (Hartree): -314.259069
Enthalpy at 298.15 K (Hartree): -314.258125
Free energy at 298.15 K (Hartree): -314.304006
Heat capacity at 298.15 K (cal/mol K): 36.6
Atomization energy at 0 K (kcal/mol): -2190.280003924
Atomization energy at 298.15 K (kcal/mol): -2205.3910481531
Atomization enthalpy at 298.15 K (kcal/mol): -2219.025563705
Atomization free energy at 298.15 K (kcal/mol): -2032.2744927421