Molecule SMILES: CCCC12C3CC1CC23
Rotational constants A, B, C (GHz): 3.71582, 0.96404, 0.92156
Dipole moment mu (Debye): 0.4696
Isotropic polarizability alpha (Bohr^3): 89.87
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1430.8058
Zero-point vibrational energy (Hartree): 0.206847
Internal energy at 0 K (Hartree): -351.115087
Internal energy at 298.15 K (Hartree): -351.106387
Enthalpy at 298.15 K (Hartree): -351.105443
Free energy at 298.15 K (Hartree): -351.148855
Heat capacity at 298.15 K (cal/mol K): 33.901
Atomization energy at 0 K (kcal/mol): -2190.2053303531
Atomization energy at 298.15 K (kcal/mol): -2205.1883627461
Atomization enthalpy at 298.15 K (kcal/mol): -2218.229254784
Atomization free energy at 298.15 K (kcal/mol): -2035.6542562161