Molecule SMILES: CC(C)(C)C1CC1
Rotational constants A, B, C (GHz): 3.69457, 1.98643, 1.87657
Dipole moment mu (Debye): 0.0705
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3525
Electronic spatial extent r2 (Bohr^2): 847.1208
Zero-point vibrational energy (Hartree): 0.193309
Internal energy at 0 K (Hartree): -274.982053
Internal energy at 298.15 K (Hartree): -274.97348
Enthalpy at 298.15 K (Hartree): -274.972535
Free energy at 298.15 K (Hartree): -275.014341
Heat capacity at 298.15 K (cal/mol K): 32.783
Atomization energy at 0 K (kcal/mol): -1914.421399943
Atomization energy at 298.15 K (kcal/mol): -1927.705765473
Atomization enthalpy at 298.15 K (kcal/mol): -1939.56129301
Atomization free energy at 298.15 K (kcal/mol): -1777.195849296