Molecule SMILES: CCCC(C)C1CC1
Rotational constants A, B, C (GHz): 3.78478, 0.97695, 0.83081
Dipole moment mu (Debye): 0.0418
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.3619
Electronic spatial extent r2 (Bohr^2): 1487.871
Zero-point vibrational energy (Hartree): 0.222462
Internal energy at 0 K (Hartree): -314.270722
Internal energy at 298.15 K (Hartree): -314.260768
Enthalpy at 298.15 K (Hartree): -314.259824
Free energy at 298.15 K (Hartree): -314.305735
Heat capacity at 298.15 K (cal/mol K): 36.687
Atomization energy at 0 K (kcal/mol): -2191.373124602
Atomization energy at 298.15 K (kcal/mol): -2206.457185944
Atomization enthalpy at 298.15 K (kcal/mol): -2220.091701496
Atomization free energy at 298.15 K (kcal/mol): -2033.3594558031