Molecule SMILES: CC1C2C1C1C(C)CC21
Rotational constants A, B, C (GHz): 2.70265, 1.37665, 1.16517
Dipole moment mu (Debye): 0.1502
Isotropic polarizability alpha (Bohr^3): 88.91
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1204.3088
Zero-point vibrational energy (Hartree): 0.206581
Internal energy at 0 K (Hartree): -351.106532
Internal energy at 298.15 K (Hartree): -351.09799
Enthalpy at 298.15 K (Hartree): -351.097046
Free energy at 298.15 K (Hartree): -351.139081
Heat capacity at 298.15 K (cal/mol K): 34.54
Atomization energy at 0 K (kcal/mol): -2184.8369908581
Atomization energy at 298.15 K (kcal/mol): -2199.9191696731
Atomization enthalpy at 298.15 K (kcal/mol): -2212.960061711
Atomization free energy at 298.15 K (kcal/mol): -2029.52098325