Molecule SMILES: CC1CCC2C1C2(C)C
Rotational constants A, B, C (GHz): 2.56955, 1.26645, 1.13439
Dipole moment mu (Debye): 0.0855
Isotropic polarizability alpha (Bohr^3): 92.44
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 1284.9654
Zero-point vibrational energy (Hartree): 0.229441
Internal energy at 0 K (Hartree): -352.370117
Internal energy at 298.15 K (Hartree): -352.360368
Enthalpy at 298.15 K (Hartree): -352.359424
Free energy at 298.15 K (Hartree): -352.40411
Heat capacity at 298.15 K (cal/mol K): 38.02
Atomization energy at 0 K (kcal/mol): -2349.896330709
Atomization energy at 298.15 K (kcal/mol): -2365.9982116491
Atomization enthalpy at 298.15 K (kcal/mol): -2380.225095697
Atomization free energy at 298.15 K (kcal/mol): -2182.1154843251