Molecule SMILES: CCC12C(C)C3C1CC23
Rotational constants A, B, C (GHz): 2.06738, 1.74389, 1.174
Dipole moment mu (Debye): 0.2463
Isotropic polarizability alpha (Bohr^3): 89.9
HOMO energy (Hartree): -0.2748
LUMO energy (Hartree): 0.0867
HOMO-LUMO gap (Hartree): 0.3615
Electronic spatial extent r2 (Bohr^2): 1184.1639
Zero-point vibrational energy (Hartree): 0.205564
Internal energy at 0 K (Hartree): -351.093318
Internal energy at 298.15 K (Hartree): -351.084467
Enthalpy at 298.15 K (Hartree): -351.083523
Free energy at 298.15 K (Hartree): -351.126606
Heat capacity at 298.15 K (cal/mol K): 34.796
Atomization energy at 0 K (kcal/mol): -2176.5450869321
Atomization energy at 298.15 K (kcal/mol): -2191.4333654661
Atomization enthalpy at 298.15 K (kcal/mol): -2204.474257504
Atomization free energy at 298.15 K (kcal/mol): -2021.692808475