Molecule SMILES: CCC12C3CC1(C)CC23
Rotational constants A, B, C (GHz): 2.64221, 1.37149, 1.20915
Dipole moment mu (Debye): 0.5137
Isotropic polarizability alpha (Bohr^3): 89.62
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0888
HOMO-LUMO gap (Hartree): 0.3196
Electronic spatial extent r2 (Bohr^2): 1201.1404
Zero-point vibrational energy (Hartree): 0.205907
Internal energy at 0 K (Hartree): -351.121649
Internal energy at 298.15 K (Hartree): -351.112692
Enthalpy at 298.15 K (Hartree): -351.111748
Free energy at 298.15 K (Hartree): -351.154963
Heat capacity at 298.15 K (cal/mol K): 35.236
Atomization energy at 0 K (kcal/mol): -2194.323044411
Atomization energy at 298.15 K (kcal/mol): -2209.1448069911
Atomization enthalpy at 298.15 K (kcal/mol): -2222.185699029
Atomization free energy at 298.15 K (kcal/mol): -2039.4870811881