Molecule SMILES: CC(C)C12CC1C(C)C2
Rotational constants A, B, C (GHz): 3.42186, 1.0166, 0.91637
Dipole moment mu (Debye): 0.3405
Isotropic polarizability alpha (Bohr^3): 92.98
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 1445.9101
Zero-point vibrational energy (Hartree): 0.228117
Internal energy at 0 K (Hartree): -352.342541
Internal energy at 298.15 K (Hartree): -352.3325
Enthalpy at 298.15 K (Hartree): -352.331555
Free energy at 298.15 K (Hartree): -352.377039
Heat capacity at 298.15 K (cal/mol K): 38.916
Atomization energy at 0 K (kcal/mol): -2332.592142525
Atomization energy at 298.15 K (kcal/mol): -2348.5107908371
Atomization enthalpy at 298.15 K (kcal/mol): -2362.737047376
Atomization free energy at 298.15 K (kcal/mol): -2165.1281881861