Molecule SMILES: CC(C)C1CC2CC1C2
Rotational constants A, B, C (GHz): 3.06968, 1.18147, 1.02534
Dipole moment mu (Debye): 0.0848
Isotropic polarizability alpha (Bohr^3): 92.11
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3744
Electronic spatial extent r2 (Bohr^2): 1318.6434
Zero-point vibrational energy (Hartree): 0.231096
Internal energy at 0 K (Hartree): -352.357306
Internal energy at 298.15 K (Hartree): -352.348488
Enthalpy at 298.15 K (Hartree): -352.347544
Free energy at 298.15 K (Hartree): -352.39052
Heat capacity at 298.15 K (cal/mol K): 35.704
Atomization energy at 0 K (kcal/mol): -2341.85731291
Atomization energy at 298.15 K (kcal/mol): -2358.5434047291
Atomization enthalpy at 298.15 K (kcal/mol): -2372.770288777
Atomization free energy at 298.15 K (kcal/mol): -2173.587637015