Molecule SMILES: CC1C2C1C1(C)CCC21
Rotational constants A, B, C (GHz): 2.79675, 1.37333, 1.17997
Dipole moment mu (Debye): 0.1611
Isotropic polarizability alpha (Bohr^3): 89.33
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0912
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1199.3674
Zero-point vibrational energy (Hartree): 0.205854
Internal energy at 0 K (Hartree): -351.11368
Internal energy at 298.15 K (Hartree): -351.105044
Enthalpy at 298.15 K (Hartree): -351.1041
Free energy at 298.15 K (Hartree): -351.146122
Heat capacity at 298.15 K (cal/mol K): 35.113
Atomization energy at 0 K (kcal/mol): -2189.32242519
Atomization energy at 298.15 K (kcal/mol): -2204.3456181591
Atomization enthalpy at 298.15 K (kcal/mol): -2217.386510197
Atomization free energy at 298.15 K (kcal/mol): -2033.9392741191