Molecule SMILES: CC1C(C)C1C1(C)CC1
Rotational constants A, B, C (GHz): 2.20116, 1.3614, 1.09374
Dipole moment mu (Debye): 0.1895
Isotropic polarizability alpha (Bohr^3): 92.45
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1294.8986
Zero-point vibrational energy (Hartree): 0.228016
Internal energy at 0 K (Hartree): -352.333521
Internal energy at 298.15 K (Hartree): -352.323203
Enthalpy at 298.15 K (Hartree): -352.322259
Free energy at 298.15 K (Hartree): -352.368347
Heat capacity at 298.15 K (cal/mol K): 39.755
Atomization energy at 0 K (kcal/mol): -2326.9320113451
Atomization energy at 298.15 K (kcal/mol): -2342.6768396641
Atomization enthalpy at 298.15 K (kcal/mol): -2356.903723712
Atomization free energy at 298.15 K (kcal/mol): -2159.6738799581