Molecule SMILES: CC(C)C1C2CC1CC2
Rotational constants A, B, C (GHz): 2.99046, 1.15953, 1.04262
Dipole moment mu (Debye): 0.1003
Isotropic polarizability alpha (Bohr^3): 92.1
HOMO energy (Hartree): -0.2789
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.363
Electronic spatial extent r2 (Bohr^2): 1327.1355
Zero-point vibrational energy (Hartree): 0.230813
Internal energy at 0 K (Hartree): -352.356616
Internal energy at 298.15 K (Hartree): -352.347645
Enthalpy at 298.15 K (Hartree): -352.346701
Free energy at 298.15 K (Hartree): -352.390111
Heat capacity at 298.15 K (cal/mol K): 35.964
Atomization energy at 0 K (kcal/mol): -2341.4243317
Atomization energy at 298.15 K (kcal/mol): -2358.0144146421
Atomization enthalpy at 298.15 K (kcal/mol): -2372.24129869
Atomization free energy at 298.15 K (kcal/mol): -2173.330985834