Molecule SMILES: CCC(C)C1CC1C
Rotational constants A, B, C (GHz): 3.37448, 1.1529, 1.01125
Dipole moment mu (Debye): 0.0908
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.3471
Electronic spatial extent r2 (Bohr^2): 1316.2663
Zero-point vibrational energy (Hartree): 0.222167
Internal energy at 0 K (Hartree): -314.271555
Internal energy at 298.15 K (Hartree): -314.261501
Enthalpy at 298.15 K (Hartree): -314.260557
Free energy at 298.15 K (Hartree): -314.306236
Heat capacity at 298.15 K (cal/mol K): 37.301
Atomization energy at 0 K (kcal/mol): -2191.895839599
Atomization energy at 298.15 K (kcal/mol): -2206.9171500411
Atomization enthalpy at 298.15 K (kcal/mol): -2220.551665593
Atomization free energy at 298.15 K (kcal/mol): -2033.6738378121