Molecule SMILES: CCC(CC)C1(CC1)C
Rotational constants A, B, C (GHz): 1.77636, 1.27112, 0.95994
Dipole moment mu (Debye): 0.1432
Isotropic polarizability alpha (Bohr^3): 95.53
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3426
Electronic spatial extent r2 (Bohr^2): 1468.3056
Zero-point vibrational energy (Hartree): 0.250423
Internal energy at 0 K (Hartree): -353.558117
Internal energy at 298.15 K (Hartree): -353.546846
Enthalpy at 298.15 K (Hartree): -353.545902
Free energy at 298.15 K (Hartree): -353.594334
Heat capacity at 298.15 K (cal/mol K): 42.472
Atomization energy at 0 K (kcal/mol): -2467.525402795
Atomization energy at 298.15 K (kcal/mol): -2484.4493205251
Atomization enthalpy at 298.15 K (kcal/mol): -2499.862196583
Atomization free energy at 298.15 K (kcal/mol): -2287.7691746551